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The drug benzocaine (ethyl 4-aminobenzoate), commonly used as a local anaesthetic, is a bimorphic solid at room temperature. Form (I) is monoclinic P21/c, while the metastable form (II) is orthorhombic P212121. Three-dimen- sional diffuse X-ray scattering data have been collected for the two forms on the 11-ID-B beamline at the Advanced Photon Source (APS). Both forms show strong and highly structured diffuse scattering. The data have been interpreted and analysed using Monte Carlo (MC) modelling on the basis that the scattering is purely thermal in origin and indicates the presence of highly correlated molecular motions. In both forms (I) and (II) broad diffuse streaks are observed in the 0kl section which indicate strong longitudinal displacement correlations between molecules in the ⟨031⟩ directions, extending over distances of up to 50 Å. Streaks extending between Bragg peaks in the hk0 section normal to [100] correspond to correlated motions of chains of molecules extending along a that are linked by N-H⋯O=C hydrogen bonds and which occur together as coplanar ribbon pairs. The main difference between the two forms is in the dynamical behaviour of the ribbon pairs and in particular how they are able to slide relative to each other. While for form (I) a model involving harmonic springs is able to describe the motion satisfactorily, as simple excursions away from the average structure, there is evidence in form (II) of anharmonic effects that are precursors of a phase transition to a new low- temperature phase, form (III), that was subsequently found. [ABSTRACT FROM AUTHOR]

Examination of the symmetric Hantzsch 1,4-dihydropyridine ester derivatives of the prototypical nifedipine molecule indicates the tendency of this class of molecule to form a common packing motif. Crystal structure analysis of 2,6- dimethyl-i,4-dihydropyridine-3,5-dicarboxylic diesters and analogs reveals that they form extended chains, characterized as the C(6) packing motif, via intermolecular (amine) N-H⋯O=C (C3,C5 carbonyl) hydrogen bonds. In addition, all the prepared derivatives also satisfy the basic structural requirements for their high binding efficiency to the receptor. The reproducible C(6) packing motif observed among these compounds has a use in the design of solid-state materials. [ABSTRACT FROM AUTHOR]

The title compound poly[[bis(μ-2-carboxylatoethylphosphonato)cadmium] dihydrate], Cd3(O3PC2H4CO2)2·2H2O, was prepared by a hydrothermal reaction and its crystal structure determined from in-house powder data. The structure was solved in both P21/ c and P21 space groups. The refinement converged with Rp = 0.1046, Rwp = 0.1378 and Rf = 0.0763 in P21/ c. However, the solid-state NMR data could not be explained. The structure was then solved in P21 and the refinement converged with Rp = 0.0750, Rwp = 0.1022 and Rf = 0.0409 and satisfied the NMR requirements. [ABSTRACT FROM AUTHOR]

Molecules of 2-iodo-N-(4-nitrobenzyl)aniline, 4O2NC6H4CH2NHC6H4I-2' (1) are linked into chains by CH···O hydrogen bonds. In the isomeric compound 3-iodo-N(4-nitrobenzyl)aniline (2) a combination of N-H···O and C-H···O hydrogen bonds and iodo···nitro and aromatic π···π stacking interactions links the molecules into a three-dimensional framework structure. The two-dimensional supramolecular structure of 4-iodo-N-(4-nitrobenzyl)aniline (6) is built from a combination of C-H···O and NH···π(arene) hydrogen bonds and aromatic π···π stacking interactions. 2-Iodo-N-(2-nitrobenzyl)aniline (7) crystallizes with two molecules in the asymmetric unit and these molecules are linked into ladders by a combination of NH··· O and C-H···O hydrogen bonds and iodo···nitro and aromatic π···π stacking interactions. Comparisons are made between the supramolecular structures of these compounds and those of other isomers, in terms both of the types of direction-specific intermolecular interactions exhibited and the dimensionality of the resulting supramolecular structures. [ABSTRACT FROM AUTHOR]

The structures of five substituted α,α'-trehalose trehalose derivatives have been determined, and these are compared with those of four previously published analogues. In 2,2',3,3',4,4'-hexaacetato-6,6'-bis-O-methylsulfonyl-α,α'-trehalose, C26H38O21S2, where the molecules lie across twofold rotation axes in the space group C2, a single C-H···O=S hydrogen bond links the molecules into sheets. 2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-(4-toluenesulfonyl)-α,α'-trehalose, C38H46O21S2, crystallizes with Z' = 2 in the space group P212121 and a combination of three C-H···O hydrogen bonds, each having a carbonyl O atom as an acceptor, and a C-H···π(arene) hydrogen bond link the molecules into a three-dimensional framework. 2,2',3,3',4,4'-Hexaacetato-6,6'-diazido-α,α'-trehalose, C24H32N6O15, crystallizes as a partial ethanol solvate and three C-H···O hydrogen bonds link the substituted trehalose molecules into a three-dimensional framework. In 2,2',3,3'-tetraacetato-6,6'-bis(N-acetylamino)α,α'-trehalose dihydrate, C24H36N2O15·2H2O, the substituted trehalose molecules lie across twofold rotation axes in the space group P21212 and a three-dimensional framework is generated by the combination of O-H···O and N-H···O hydrogen bonds. The diaminotrehalose molecules in 6,6'-diamino-α,α'-trehalose dihydrate, C12H24N2O9.2(H2O), lie across twofold rotation axes in the space group P43212: a single O-H···N hydrogen bond links the trehalose molecules into sheets, which are linked into a three-dimensional framework by O-H···O hydrogen bonds. [ABSTRACT FROM AUTHOR]

The article describes the structure of ferric sulfate trihydrate synthesized at 403 Kelvin (K) under hydrothermal conditions. Quadruple chains of [Fe2(SO4)3(H2O)3]0∞ composed the structure. Water-sulfate oxygen (O) -- hydrogen (H) ⋯ O hydrogen bonds are said to link this quadruple chains. It concludes that the trihydrate shares the basic structure features present in other phases in the Fe2(SO4)3·nH20 system.

The title compound, C17H14O5, a flavone, was isolated from the rhizomes of Kaempferia parviflora. There are two crystallographically independent mol­ecules in the asymmetric unit. The mol­ecular structure is stabilized by intra­molecular O—H⋯O and C—H⋯O hydrogen bonds. C—H⋯O inter­molecular hydrogen bonds and π–π stacking inter­actions link the mol­ecules into a network. [ABSTRACT FROM AUTHOR]

The zirconium(IV) ion in the title compound, (C5H6N)4[Zr(SO4)4]·H2O, exists in a distorted dodeca­hedral geometry with four bidentate sulfate groups. The tetra­anion, two of the pyridinium cations and water mol­ecule all lie on special positions with m site symmetry. A network of N—H⋯O and O—H⋯O hydrogen bonds helps to stabilize the structure. [ABSTRACT FROM AUTHOR]

The structure of the title compound, C7H11BrN2O·H2O, exhibits an elaborate hydrogen-bonding network involving pyrazole N—H⋯O dimers and two other hydrogen-bonding motifs, both including water mol­ecules. One motif is a distorted hexa­gonal R35(11) graph set, while the other is a distorted octa­gonal boat conformation R64(14) graph set. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title complex, [Cu(C3H4N2)4(H2O)2][Cu(C8H2NO6)(C3H4N2)3]2·2H2O, contains half of a centrosymmetric diaqua­tetra­kis­(1 H-imidazole)copper(II) cat­ion and a complex anion comprising copper(II) coord­inated by a pyridine-2,4,6-tricarboxyl­ate anion and three imidazole ligands, together with a water molecule. [ABSTRACT FROM AUTHOR]

The absolute configuration has been determined for the title compound, C14H18N2O5S, a bicyclic aromatic building block which can act as a rigid fluorescence marker in peptide backbones. In the crystal packing, the two independent molecules of the asymmetric unit are aligned in an antiparallel manner as dimers which are stabilized by antiparallel inter­molecular N—H⋯O=C hydrogen bonds. In addition, there are weak inter­molecular C—H⋯O inter­actions. [ABSTRACT FROM AUTHOR]

The title compound {systematic name: (1 R,2 R,5 R)-(+)-2-hydr­oxy-2,6,6-trimethyl-3-[(3-pyrid­yl)methyl­imino]­bicyclo[3.1.1]­heptane}, C16H22N2O, was obtained by the condensation reaction of (1 R,2 R,5 R)-(+)-2α-hydroxy­pinan-3-one with 3-(amino­meth­yl)pyridine in the presence of boron trifluoride. The compound was obtained as an enantiomerically pure isomer, and has the 1 R,2 R,5 R configuration. In the crystal structure, mol­ecules are linked together by inter­molecular O—H⋯N hydrogen bonds between the hydr­oxy group of the pinanone group and the N atom of the pyridine ring, forming mol­ecular chains. [ABSTRACT FROM AUTHOR]

The mol­ecule of the title compound, C21H26O11, possesses normal geometric parameters. Inter­molecular C—H⋯O hydrogen bonds link adjacent mol­ecules to form one-dimensional chains along the crystallographic a axis. [ABSTRACT FROM AUTHOR]

The title compound, C14H16N4O2S2·H2O, is a member of a new series of imidazo[2,1- b]thia­zoles. The crystal packing is stabilized by inter­molecular hydrogen bonds. [ABSTRACT FROM AUTHOR]

The title compound, (C3H12N2)[HAsO4]·H2O, contains a network of propane-1,3-diaminium cations, hydrogenarsenate anions [mean As—O = 1.687 (2) Å] and water mol­ecules. The crystal packing involves anion-to-anion and water-to-anion O—H⋯O hydrogen bonds, resulting in infinite chains containing the unusual R33(10) graph-set motif. Cation-to-anion and cation-to-water N—H⋯O hydrogen bonds generate a three-dimensional overall structure. [ABSTRACT FROM AUTHOR]

The title compound, C8H15NO7, the meth­yl carbamate of β- d-glucosa­mine has been synthesized, in moderate yield, from the reaction of β- d-glucosa­mine hydro­chloride and meth­yl chloro­formate. There are two crystallographically independent mol­ecules in the asymmetric unit. In both mol­ecules, the pyran­ose ring adopts a slightly distorted chair conformation. In the crystal structure, mol­ecules are packed along the a axis, with intra- and inter­molecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]

The title compound, (6,7-dimeth­oxy-3,4-dihydro-2 H-chromen-4-yl)(5-meth­oxy-2,2-dimeth­yl-2 H-chromen-6-yl)­meth­an­one, C24H25O6, is a modified rotenoid. In the crystal structure, the chromene ring is disordered, together with its attached methyl and methoxy groups. The mol­ecules are packed as layers parallel to the ac plane. These layers are inter­connected through C—H⋯O inter­actions to form a three-dimensional network. [ABSTRACT FROM AUTHOR]

In the cation of the title compound, C20H26N22+·2Cl−·CH4O, there is an approximate twofold rotation axis. All the four chiral centers are in the S configuration. All three six-membered rings in the central part of the cation adopt a boat conformation. Both chloride anions and the O atom in the solvent mol­ecule form hydrogen bonds with the cation, resulting in a chain along [010]. [ABSTRACT FROM AUTHOR]

In the title compound, C22H23N3O2, the three fused rings of the benzofuro[3,2- d]pyrimidine system are almost coplanar. The packing of the mol­ecules in the crystal structure is mainly due to π–π and inter­molecular C—H⋯O hydrogen-bonding inter­actions. [ABSTRACT FROM AUTHOR]

In the title complex, [Fe(C18H24N10)](ClO4)2·H2O, the complex cation adopts a capped trigonal antiprismatic stereochemistry, with a long Fe-amine interaction [2.7468 (16) Å]. The Fe centre in the asymmetric unit is fully high-spin at 100 K. Hydrogen bonding assembles dimeric units, which are then linked by further hydrogen bonding into chains running parallel to the crystallographic a axis. [ABSTRACT FROM AUTHOR]

The title compound, C22H20N2O3, displays a trans configuration with respect to the C=N double bond. The crystal structure is stabilized by intra­molecular O—H⋯N and N—H⋯O and inter­molecular O—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]

The title compound, C27H24N2O2, is built up from an unsaturated ester attached to two naphthylamine fragments. An intra­molecular N—H⋯N hydrogen bond may influence the conformation of the molecule. [ABSTRACT FROM AUTHOR]

The title compound, C15H23NO5, was obtained as colourless crystals by the reaction of N, N′-disuccinimidyl carbonate (DSC) andl-(−)-menthol. The mol­ecular packing is stabilized by weak C—H⋯O hydrogen-bonding inter­actions. [ABSTRACT FROM AUTHOR]

Bis(triphenyl­silyl)selenide, [(C6H5)3Si]2Se or C36H30SeSi2, exists in the solid state as monomeric angular mol­ecules. Si—Se—Si angles of 111.56 (3) and 109.45 (3)° are found in the two independent mol­ecules. [ABSTRACT FROM AUTHOR]

The title compound, [Zn(C10H12N2O)2(ClO4)2], crystallizes as mononuclear mol­ecules with distorted octa­hedral ZnII coordination. 3-Dimethyl­amino-l-(2-pyrid­yl)prop-2-enone ions are coordinated to ZnII as bidentate ligands, while the perchlorate ions are monodentate. The Zn atom lies on a centre of symmetry. [ABSTRACT FROM AUTHOR]

The title compound, C28H20N2O2, has a crystallographic inversion centre, and an intra­molecular O—H⋯N hydrogen bond may have an effect on some bond lengths and angles. [ABSTRACT FROM AUTHOR]

In the title compound, C14H14S2, there is a centre of inversion at the mid-point of the central C—C bond. Excluding H atoms, the mol­ecule adopts an anti conformation, with a planar –S–CH2–CH2–S– spacer unit. The dihedral angle between the phen­yl ring and the S—C—C—S chain is 84.52 (18)°. [ABSTRACT FROM AUTHOR]

Crystals of 2,4,6-triamino-1,3,5-triazin-1-ium levulinate (4-oxopentanoate) monohydrate, C3H7N6+·C5H7O3-·H2O, are formed via self-assembled hydrogen bonding by cocrystallization of melamine and levulinic acid. Two N-H···N hydrogen bonds and four N-H···O hydrogen bonds connect two melaminium entities such that each of two pairs of N-H···O bonds bridges two H atoms belonging to the amine groups of two different melaminium cations via the carbonyl O atom of one levulinate molecule. [ABSTRACT FROM AUTHOR]

In the title compound, [Mn(C5H2N2O4)(H2O)2] n, the MnII ion has a distorted octahedral geometry and the 4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylate (Hiso2−) anion acts as a μ3:η4-bridging ligand. Two oxo O atoms from different Hiso2− ligands bridge two MnII ions, forming centrosymmetric dinuclear building blocks. Each dinuclear building block interacts with another four by the coordination of the oxide groups and carboxylate O atoms, producing a two-dimensional framework in the ab plane. Hydrogen bonds further extend the two-dimensional sheets into a three-dimensional supramolecular framework. [ABSTRACT FROM AUTHOR]

In the title compound, [Mn(C5H2N2O4)(H2O)2] n, the MnII ion has a distorted octahedral geometry and the 4-oxido-2-oxo-1,2-dihydropyrimidine-5-carboxylate (Hiso2−) anion acts as a μ3:η4-bridging ligand. Two oxo O atoms from different Hiso2− ligands bridge two MnII ions, forming centrosymmetric dinuclear building blocks. Each dinuclear building block interacts with another four by the coordination of the oxide groups and carboxylate O atoms, producing a two-dimensional framework in the ab plane. Hydrogen bonds further extend the two-dimensional sheets into a three-dimensional supramolecular framework. [ABSTRACT FROM AUTHOR]

The structure of the title compound, [Fe(C22H28N4O2)]Cl {also known as [ N, N′-bis[3-(salicylideneamino)propyl]ethane-1,2-diamine]iron(III) chloride}, has crystallographic symmetry with both the Fe and Cl atoms lying on twofold axes. The structure adopts a conformation where the phenolate O atoms are trans. The geometry about the Fe center is distorted octahedral due to the restrictions imposed by the bite angles of the chelate rings. The structure displays N—H...Cl hydrogen bonding. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the racemic title compound, C7H10ClN3O3·0.5H2O, has two independent molecules of ornidazole. The crystal structure is formed via intermolecular hydrogen bonds involving the water molecules. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, C14H13N3O3·H2O, consists of one 4-hydr­oxy-3-methoxy­benzaldehyde nicotinoylhydrazone (NAHZ) mol­ecule and one water mol­ecule linked through hydrogen bonds. [ABSTRACT FROM AUTHOR]

The title compound, C11H15O4P·H2O, commonly called ( S)-phencyphos monohydrate, belongs to a class of phosphori­nanes. Mol­ecules form a hydrogen-bond network of corrugated ribbons. [ABSTRACT FROM AUTHOR]

The title compound, Dy(HP2O7)·3H2O, is isostructural with other members of the triclinic Ln(HP2O7)·3H2O ( Ln = rare earth) family. [ABSTRACT FROM AUTHOR]

In the structure of the title compound, C16H16N2OS, the dihedral angle between the two aromatic ring planes is 68.08 (9)°. Inter­molecular N—H⋯S hydrogen bonds link the mol­ecules into dimeric units which are stacked along [100]. [ABSTRACT FROM AUTHOR]

The asymmetric unit of the title compound, (C12H9N2)[BiI4(C12H8N2)]·C12H8N2, comprises a 1,10-phenanthrolinium cation and a tetra­iodo­(1,10-phenanthroline)bis­muthate(III) anion, together with a neutral 1,10-phenanthroline mol­ecule. The BiIII ion adopts a distorted octa­hedral coordination geometry, binding to the two N atoms of a chelating 1,10-phenanthroline ligand and four iodide ions. N—H⋯N and C—H⋯I hydrogen bonding between the 1,10-phenanthroline mol­ecule, the 1,10-phenanthrolinium cation and the BiIII complex cation stabilize the crystal structure. [ABSTRACT FROM AUTHOR]

The title compound, C22H42, displays crystallographic inversion symmetry. The conformation of the central chain is defined by the torsion angle C=C—C—C of 124.3 (3)°. The C=C—C angle in the chain is 133.2 (2)°. The central C—C bond is short at 1.516 (4) Å. [ABSTRACT FROM AUTHOR]

Adjacent mol­ecules of the title compound, C19H18ClN3O, are linked by an N⋯O hydrogen bond [2.926 (2) Å] into a zigzag chain. [ABSTRACT FROM AUTHOR]