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In the title molecule, C13H19NO4, except for two C atoms of the tert-butyl group, the non-H atoms are almost coplanar (r.m.s. deviation = 0.2542 Å). In the crystal, molecules are linked into centrosymmetric dimers by two intermolecular N—H⋯O hydrogen bonds, forming an R
2
2(10) ring motif.
doi:10.1107/S1600536812020120
PMCID: PMC3379292
PMID: 22719490
In the title compound, C11H15NOS, the 3-(dimethylamino)prop-2-en-1-one unit is approximately planar [maximum deviation = 0.0975 (14) Å] and its mean plane of seven non-H atoms makes a dihedral angle of 6.96 (10)° with the thiophene ring. In the crystal, molecules are linked by pairs of C—H⋯O hydrogen bonds into inversion dimers with R
2
2(14) ring motifs. The dimers are stacked along the c axis through C—H⋯π interactions. The two methyl groups, attached to the thiophene ring and the amino N atom, are each disordered over two orientations, with site-occupancy ratios of 0.59 (4):0.41 (4) and 0.74 (4):0.26 (4), respectively.
doi:10.1107/S1600536812021022
PMCID: PMC3379305
PMID: 22719503
In the title pyrimidine derivative, C24H28N2O3, the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethylbenzyl substituent, whereas it is nearly parallel to the benzene ring of the phenethoxymethyl unit, with a dihedral angle of 8.17 (8)°. An intramolecular C—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked by a pair of amide–uracil N—H⋯O hydrogen bonds into an inversion R
2
2(8) dimer. These dimers are stacked along the b axis through π–π interactions with a centroid–centroid distance of 3.9517 (8) Å. Weak C—H⋯π interactions are also present.
doi:10.1107/S1600536812009841
PMCID: PMC3343994
PMID: 22589903
In the title compound [systematic name: (tert-butyldimethylsilyl)methanetriyl tris(4-methylbenzenesulfonate)], C32H44O10S3Si, the central C atom and the SiIV center are in a tetrahedral configuration. The interplanar angles between pairs of the three benzene rings of the 4-methylphenylsulfonyl units are 41.15 (10), 18.11 (10) and 44.09 (10)°. C—H⋯π interactions are observed in the crystal structure. Molecules are linked into screw chains along the b axis by weak C—H⋯O interactions. Weak intramolecular C—H⋯O hydrogen bonds are also present.
doi:10.1107/S160053680802117X
PMCID: PMC2962104
PMID: 21203186
The title compound, C11H12O3, is essentially planar, with an r.m.s. deviation of 0.179 Å from the mean plane through the 14 non-H atoms in the molecule. The benzene ring and the pyranone mean plane are inclined at 13.12 (6)° to one another and the pyranone ring adopts a flattened chair conformation. In the crystal, O—H⋯O hydrogen bonds and C—H⋯O contacts form R
1
2(6) rings and link molecules into chains along b. Additional C—H⋯O contacts generate inversion dimers, with R
2
2(8) ring motifs, and form sheets parallel to (-102) which are linked by C—H⋯π interactions.
doi:10.1107/S1600536812029704
PMCID: PMC3414271
PMID: 22904804
In the title compound, C15H17N3O, the dihedral angle between the benzene rings is 58.05 (9)°. The non-H atoms of the hydrazide group lie in a common plane (r.m.s. deviation = 0.0006 Å) and are close to coplanar with their attached benzene ring [dihedral angle = 8.02 (9)°]. An intramolecular N—H⋯O hydrogen bond generates an S(6) ring motif in the molecule, and a short intramolecular contact (H⋯H = 1.88 Å) is also observed. In the crystal, molecules are linked by pairs of N—H⋯N hydrogen bonds into inversion dimers. The crystal packing also features C—H⋯π interactions.
doi:10.1107/S1600536812032576
PMCID: PMC3414975
PMID: 22904962
In the title coumarin derivative, C13H12O4, the 2H-chromene ring system is essentially planar [maximum deviation = 0.047 (1) Å]. An intramolecular hydrogen bond is observed between the hydroxy and the ketonic O atoms. In the crystal, pairs of intermolecular C—H⋯O hydrogen bonds link inversion-related molecules into dimers. Additional intermolecular C—H⋯O hydrogen bonds further interconnect these dimers into two-dimensional arrays incorporating R
2
2(9) ring motifs.
doi:10.1107/S1600536810045010
PMCID: PMC3011552
PMID: 21589432
The asymmetric unit of the title compound, C16H14O4, consists of one half-molecule of an essentially planar biphenyldicarboxylic acid ester, with the complete molecule generated by an inversion centre. The maximum deviation from a least-squares plane through all non-H atoms occurs for the peripheric methyl groups and amounts to 0.124 (2) Å. The solid represents a typical molecular crystal without classical hydrogen bonds. The shortest intermolecular contacts do not differ significantly from the sum of the van der Waals radii of the atoms involved.
doi:10.1107/S1600536809023605
PMCID: PMC2969505
PMID: 21582936
In the title molecule, C19H17F3N2O2, the fused cyclohexene and pyran rings adopt sofa and flattened boat conformations, respectively. The four essentially planar atoms of the pyran ring [maximum deviation = 0.008 (2) Å] form a dihedral angle of 88.13 (9)° with the benzene ring. The F atoms of the trifluoromethyl group were refined as disordered over three sets of sites in a 0.507 (7):0.330 (7):0.163 (3) ratio. In the crystal, molecules are connected into inversion dimers via pairs of N—H⋯N hydrogen bonds and these dimers are further linked by N—H⋯O hydrogen bonds into a two-dimensional network parallel to (100).
doi:10.1107/S1600536813004522
PMCID: PMC3588544
PMID: 23476593
In the title compound, C18H13BrN4S·C3H7NO, the thiopyran ring and the adjacent six-numbered ring adopt distorted boat conformations. The molecules, lying about inversion centers, form hydrogen-bonded dimers involving one of the H atoms on the amino group with the N atom of a cyano group of an adjacent molecule, resulting in a 12-membered ring system [R
2
2(12) ring motif]. The other H atom of the amino group forms an intermolecular hydrogen bond with the O atom of the dimethylformamide (DMF) molecule. Another lone pair of electrons on the same carbonyl O atom of DMF molecule forms a non-classical C—H⋯O intermolecular hydrogen bond, resulting in a chain of molecules.
doi:10.1107/S1600536809039105
PMCID: PMC2971116
PMID: 21578244
In the title compound, C10H10N2O2, all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016 Å. In the crystal, molecules are linked into inversion dimers by pairs of N—H⋯O hydrogen bonds. Chains along [010] are buiilt up by π–π interactions [centroid–centroid distance = 3.602 (1) Å] between the benzene and piperazine rings of adjacent molecules.
doi:10.1107/S1600536811025232
PMCID: PMC3212315
PMID: 22090972
In the title compound, C18H17N3O, the dihedral angle between the phenyl and benzene rings is 11.22 (14)°. Apart from the methyl H atoms, the molecule is close to planar, with a maximum deviation of 0.145 (3) Å. Intramolecular C—H⋯O and C—H⋯N interactions occur. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds occur, resulting in an R
2
2(12) ring motif. Further C—H⋯N and C—H⋯O bonds generate R
1
2(7) and R
2
2(22) motifs and a C—H⋯π interaction also occurs.
doi:10.1107/S1600536809017681
PMCID: PMC2969614
PMID: 21583160
There are two independent molecules in the asymmetric unit of the title compound, C14H14N2O4S. The N—H bonds are syn to the ortho-nitro groups in the sulfonyl benzene rings and anti to the methyl groups in the aniline benzene rings. The molecules are twisted at the S—N bonds with torsion angles of −60.4 (3) and 58.8 (3)° in the two molecules. The dihedral angles between the planes of the sulfonyl and the anilino benzene rings are 53.67 (8) and 56.99 (9)°. The amide H atoms of both molecules are involved in an intramolecular hydrogen bond, generating an S(7) motif. In the crystal, pairs of N—H⋯O(S) hydrogen bonds link like molecules into inversion dimers.
doi:10.1107/S1600536812042845
PMCID: PMC3515279
PMID: 23284499
The pyrimidine ring of the title compound, C25H30N2O3, is approximately planar (r.m.s. deviation = 0.003 Å); the C atom at the 5-position deviates by 0.012 (3) Å from the mean plane and the C atom at the 6-position by 0.038 (3) Å. In the molecule, the pyrimidine ring is oriented at 86.72 (9) and 59.75 (9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35 (9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent molecule, the hydrogen bond generating an inversion dimer.
doi:10.1107/S1600536811055723
PMCID: PMC3275006
PMID: 22346951
In the title compound, C10H12N6·C2H5OH, the planarity of the heterocyclic system is slightly distorted at the triazine ring (r.m.s. deviation = 0.1191 Å), which adopts a conformation best described as intermediate between a flattened twisted boat and a half-boat with the tertiary Csp
3 atom at the bow. In the crystal, molecules form centrosymmetric dimers connected by N⋯H—O and O⋯H—N hydrogen bonds between the amino group H atom, the ethanol solvent molecule and the triazine N atom, making an R
4
4(12) graph-set motif. The other H atom of the amino group and the H atom on the endocyclic N atom form N⋯H—N hydrogen bonds with the N atoms of the pyrazole and pyridine rings, respectively, linking the molecules into C(7)C(7) chains with the R
2
2(8) binary graph-set motif running along [010].
doi:10.1107/S160053681005097X
PMCID: PMC3050164
PMID: 21522794
In the title compound, C4H7N3O·C2H6OS, creatinine [2-amino-1-methyl-1H-imidazol-4(5H)one] exists in the amine form. The ring is planar (r.m.s. deviation for all non-H atoms = 0.017 Å). In the crystal, two creatinine molecules form centrosymmetric hydrogen-bonded dimers linked by pairs of N—H⋯N hydrogen bonds. In addition, creatinine is linked to a dimethyl sulfoxide molecule by an N—H⋯O interaction. The packing shows layers parallel to (120).
doi:10.1107/S1600536810038997
PMCID: PMC3009146
PMID: 21588927
The base molecule of the title co-crystal, C7H10N2O2S·C7H6O3, is essentially planar, with a maximum deviation of 0.0806 (14) Å for all non-H atoms. The acid molecule is also nearly planar, with a dihedral angle of 8.12 (14)° between the benzene ring and the carboxy group. In the crystal, the acid molecules form an inversion dimer through a pair of O—H⋯O hydrogen bonds with an R
2
2(8) ring motif. The pyrimidine molecules are linked on both sides of the dimer into a heterotetramer via O—H⋯N and C—H⋯O hydrogen bonds with R
2
2(8) ring motifs. The heterotetramers are further linked by weak C—H⋯O hydrogen bonds, forming a tape structure along [1-10].
doi:10.1107/S1600536812046338
PMCID: PMC3589001
PMID: 23476237
The title compound, C16H15Cl2N3O2·CH3OH, a Schiff base molecule, is prepared by the reaction of 3,5-dichlorosalicylaldehyde with 4-dimethylaminobenzohydrazide in methanol. The Schiff base molecule is approximately planar, with a mean deviation from the least-squares plane defined by the non-H atoms of 0.0452 (3) Å, and with a dihedral angle between the benzene rings of 4.2 (3)°. This planarity is assisted by the formation of an intramolecular O—H⋯N hydrogen bond. In the crystal, adjacent Schiff base molecules are linked by two methanol molecules through N—H⋯O and O—H⋯O hydrogen bonds, forming dimers.
doi:10.1107/S1600536812010148
PMCID: PMC3344003
PMID: 22589912
The title compound, C26H28O3Si, is an allylic oxidation product of the tert-butyl(2,2-dimethyl-2,3-dihydrobenzofuran-7-yloxy)diphenylsilane with N-bromosuccinimide and 2,2′-azobis-isobutyronitrile. The nine-atom bicyclic system is almost planar, with an r.m.s deviation of 0.0123 (2) Å and a maximum deviation of 0.031 (2) Å for the O atom. In the crystal, the molecules pile up along the b axis but the strongest intermolecular contacts are the π–π stacking interactions between the benzene rings along the c axis [centroid–centroid distance = 3.655 (3) Å].
doi:10.1107/S1600536810054462
PMCID: PMC3051744
PMID: 21523052
In the title compound, C16H25NO, the N-tert-butylpropanamide fragment is essentially planar, with the exception of two C atoms of the tert-butyl group (r.m.s. deviation = 0.005 Å), forming a dihedral angle of 84.09 (10)° with the plane of the mesityl fragment (r.m.s. deviation = 0.002 Å). The crystal packing is stabilized by an intermolecular N—H⋯O hydrogen bond, which links the molecules into chains with graph-set notation C(4) running parallel to the c axis.
doi:10.1107/S1600536811015856
PMCID: PMC3120507
PMID: 21754709
In the title isoquinolinedione compound, C16H16N2O3S, the piperidine ring in the tetrahydroisoquinoline ring system adopts a half-boat conformation. The essentially planar thiazole ring [maximum deviation = 0.007 (2) Å] makes a dihedral angle of 34.49 (7)° with the mean plane through the tetrahydroisoquinoline ring system. In the crystal structure, two neighbouring molecules are linked via pairs of O—H⋯N and C—H⋯O hydrogen bonds into inversion-related dimers incorporating R
2
2(9) hydrogen-bond ring motifs. These dimers are further linked by weak intermolecular C—H⋯π interactions.
doi:10.1107/S1600536810011141
PMCID: PMC2983771
PMID: 21580766
In the title compound, C21H24N4O2, inversion-related molecules are linked into dimers through pairs of N—H⋯O hydrogen bonds, which generate R
2
2(8) motifs. As well as dimer formation, an additional N—H⋯O hydrogen bond and two C—H⋯π contacts, involving H atoms from the phenyl ring and the pyrrole and benzene rings of the indole system, generate a three-dimensional network.
doi:10.1107/S1600536812026013
PMCID: PMC3393912
PMID: 22798777
The asymmetric unit of the title compound, C47H58N6O6, comprises three independent molecules, in one of which one tert-butyl group is disordered in a 1:1 ratio. The molecule is a di(aryl)methane having two aliphatic and one N-heterocyclic substituent in each aryl ring. For the molecule having the disordered tert-butyl group, the aryl rings make an angle of 115.3 (2)° at the methylene carbon; one aryl ring is aligned at 42.0 (1)° with respect to the N-heterocyclic substituent and the other at 48.7 (1)° with respect to its substituent. The two ordered molecules are disposed about a pseudo center of inversion. The pairs of twist angles in these two molecules differ [52.7 (1) and 61.7 (1)°, and 29.1 (1) and 58.5 (1)°].
doi:10.1107/S1600536811006362
PMCID: PMC3052126
PMID: 21522464
The asymmetric unit of the title compound, [Mo(C19H16Cl4N2O2)O2], comprises two independent molecules (A and B). The geometry around the MoVI atom is distorted octahedral in each complex molecule, supported by two oxide O atoms and the N2O2 donor atoms of the coordinating ligand. The dihedral angle between the benzene rings is 74.96 (11) Å for molecule A and 76.05 (11) Å for molecule B. In the crystal, the B molecules are linked by pairs of C—H⋯Cl hydrogen bonds, forming inversion dimers. The crystal structure is further stabilized by C—H⋯π interactions. An interesting feature of the crystal structure is a Cl⋯Cl contact [3.3748 (18) Å], which is shorter than the sum of the van der Waals radii of Cl atoms (3.50 Å).
doi:10.1107/S160053681203807X
PMCID: PMC3470140
PMID: 23125584
In the title compound, C17H17ClO4, the dihedral angle between the mean planes of the two benzene rings is 65.92 (5)°. The methyl ester group lies within the ring plane [deviations of O atoms from the plane = −0.051 (2) and 0.151 (2) Å] due to an intramolecular O—H⋯O hydrogen bond. In the crystal, molecules are held together by rather weak non-classical intermolecular C—H⋯O hydrogen bonds, resulting in dimeric units about inversion centers, forming eight- and ten-membered ring systems as R
2
2(8) and R
2
2(10) motifs.
doi:10.1107/S1600536809031614
PMCID: PMC2969919
PMID: 21577582