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1.  1-Benzyl-1H-benzotriazole 3-oxide monohydrate 
In the title hydrate, C13H11N3O·H2O, the benzotriazole ring system is planar (r.m.s. deviation = 0.007 Å) and is almost orthogonal to the phenyl ring to which it is linked by a methyl­ene group, forming a dihedral angle of 81.87 (15)°. In the crystal, mol­ecules are linked into chains along [001] by O—H⋯O hydrogen bonds. The chains are consolidated into a three-dimensional architecture by C—H⋯O, C—H⋯π and π–π [centroid–centroid distance between the five- and six-membered rings of the benzotriazole ring system = 3.595 (3) Å] inter­actions.
doi:10.1107/S1600536812044868
PMCID: PMC3588841  PMID: 23468806
2.  1-Benzyl-1H-benzotriazole 3-oxide–1-hy­droxy-1H-benzotriazole (1/1) 
In the title compound, C6H5N3O·C13H11N3O, the benzo­triazole ring system in the 1-benzyl-1H-benzotriazole 3-oxide (A) mol­ecule is close to being planar (r.m.s. deviation = 0.011 Å); its mean plane forms a dihedral angle of 67.56 (7)° with that of the attached phenyl ring. The benzotriazole ring system in the 1-hy­droxy­benzotriazole (B) mol­ecule is also close to being planar (r.m.s. deviation = 0.010 Å). In the crystal, weak C—H⋯O and C—H⋯π inter­actions are present. The A and B molecules are linked by an O—H⋯N hydrogen bond.
doi:10.1107/S1600536812030061
PMCID: PMC3414323  PMID: 22904856
3.  1-Benz­yloxy-1H-benzotriazole 
In the title compound, C13H11N3O, the dihedral angle between the benzotriazole ring system [maximum deviation = 0.027 (16) Å] and the benzene ring is 10.28 (9)°. The C—C—O—N bond adopts an anti conformation [torsion angle = −177.11 (16)°]. In the crystal, the mol­ecules inter­act via weak C—H⋯π inter­actions and aromatic π–π stacking [centroid-to-centroid distance = 3.731 (12) Å].
doi:10.1107/S1600536812028395
PMCID: PMC3394030  PMID: 22798895
4.  1-Benzyl-1H-benzotriazole 
In the title compound, C13H11N3, the benzotriazole ring system is essentially planar, with a maximum deviation of 0.0173 (18) Å, and forms a dihedral angle of 75.08 (8)Å with the phenyl ring. In the crystal, pairs of weak C—H⋯N hydrogen bonds form inversion dimers. In addition, there are weak C—H⋯π(arene) inter­actions and weak π–π stacking inter­actions, with a centroid–centroid distance of 3.673 (11) Å.
doi:10.1107/S1600536812010951
PMCID: PMC3344078  PMID: 22589987
5.  Tetra-μ-chlorido-bis­(18-crown-6)platinum(II)dipotassium(I) 
In the title compound, [K2PtCl4(C12H24O6)2], the PtII ion is located on an inversion centre and is coordinated by four Cl atoms, forming a square-planar geometry. The KI ion is coordinated by six O atoms of the crown ether and two bridging Cl atoms. The KI ion is displaced by 0.756 (2) Å from the mean plane of the six O atoms of the crown ether. The mol­ecules are connected by weak C—H⋯O hydrogen bonds, forming an infinite two-dimensional network parallel to the (10) plane. Intra- and inter­molecular C—H⋯Cl hydrogen bonds are also observed.
doi:10.1107/S1600536810016648
PMCID: PMC2979449  PMID: 21579310
6.  catena-Poly[[(18-crown-6-κ6 O)potassium]-μ-chlorido-[(1H-benzotriazol-1-ol-κN 3)chloridoplatinum(II)]-μ-(benzotriazol-1-olato-κ2 N 3:O)] 
In the structure of the title compound, [KPt(C6H4N3O)Cl2(C6H5N3O)(C12H24O6)], the PtII atom is in a distorted square-planar geometry. The crystal structure is consolidated by O—H⋯O hydrogen bonds. The measured crystal was a non-merohedral twin with four components.
doi:10.1107/S1600536810015898
PMCID: PMC2979437  PMID: 21579285
7.  1-Mesitylmethyl-1Hbenzotriazole 3-oxide 
In the title compound, C16H17N3O, the benzotriazole ring forms a dihedral angle of 77.25 (6)° with the phenyl ring. The benzotriazole ring is essentially planar with a maximum deviation of 0.012 (19) Å. Weak inter­molecular C—H⋯O hydrogen bonds form R 2 2(10) motifs. The crystal packing is consolidated by π—π inter­actions with centroid–centroid distances of 3.5994 (12) Å together with very weak C—H⋯π inter­actions.
doi:10.1107/S1600536810004824
PMCID: PMC2983561  PMID: 21580393
8.  catena-Poly[[aqua­sodium(I)]-μ-[2,2′-(disulfanedi­yl)bis­(pyridine N-oxide)]-μ-(pyridine-2-thiol­ato 1-oxide)] 
There are two monomeric units in the asymmetric unit of the polymeric title compound, [Na(C5H4NOS)(C10H8N2O2S2)(H2O)]n. The NaI ions are six coordinated by four O atoms, one S atom and one water mol­ecule, forming a slightly distorted octa­hedral geometry. An intra­molecular O—H⋯O hydrogen bond stabilizes the conformation of the mol­ecule. The crystal packing is consolidated by inter­molecular O—H⋯O, O—H⋯N and O—H⋯S hydrogen bonds, π–π inter­actions [with centroid–centroid distances of 3.587 (2) Å] together with weak C—H⋯π inter­actions. The mol­ecules are linked into polymeric chains along the b-axis direction.
doi:10.1107/S1600536810000073
PMCID: PMC2979839  PMID: 21579623
9.  4-(But-3-enylamino)-3-nitro­benzoic acid 
The asymmetric unit of the title compound, C11H12N2O4, contains 12 crystallographically independent mol­ecules, labelled A to L. The nitro and carboxyl groups are twisted slightly out of the plane of the attached benzene ring in all independent mol­ecules except mol­ecules G and D. The nitro group is coplanar with the benzene ring in mol­ecule G and the carboxyl group is coplanar with the benzene ring in mol­ecule D. The orientation of the butyl group with respect to the rest of the mol­ecule is different in some of the independent mol­ecules, with the C—C—C—C torsion angles varying from 104.2 (5) to 126.6 (7)°. In each independent mol­ecule, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, the 12 independent mol­ecules exist as six pairs of O—H⋯O hydrogen-bonded R 2 2(8) dimers. In addition, C—H⋯O hydrogen bonds are observed.
doi:10.1107/S1600536809021692
PMCID: PMC2969436  PMID: 21582843
10.  Ethyl 2-[(2,6-dimethyl­phen­yl)hydrazono]-3-oxobutanoate 
The title compound, C14H18N2O3, crystallizes with two independent mol­ecules in the asymmetric unit, having closely comparable geometries. Both mol­ecules are essentially planar [maximum deviations from the mean plane of 0.069 (1) and 0.068 (1) Å for the two mol­ecules] and contain an intra­molecular N—H⋯O hydrogen bond which generates a ring with graph-set motif S(6). In the crystal, the mol­ecules are linked into chains along the c axis by inter­molecular C—H⋯O hydrogen bonds, and inter­molecular C—H⋯π inter­actions are also present.
doi:10.1107/S160053680902131X
PMCID: PMC2969439  PMID: 21582829
11.  3-[1-(3-Hydroxy­benz­yl)-1H-benz­imid­azol-2-yl]phenol 
In the title mol­ecule, C20H16N2O2, the benzimidazole mean plane forms dihedral angles of 56.55 (3) and 81.65 (4)° with the two benzene rings. In the crystal structure, inter­molecular O—H⋯O and O—H⋯N hydrogen bonds link the mol­ecules into layers parallel to the (101) plane. The crystal packing also exhibits weak inter­molecular C—H⋯O and C—H⋯π inter­actions.
doi:10.1107/S1600536809018698
PMCID: PMC2969736  PMID: 21583223
12.  5-Dimethyl­amino-N,N-dimethyl-2-nitro­benzamide 
In the title compound, C11H15N3O3, one of the methyl groups attached to the benzamide unit is slightly twisted with a C—N—C—C torsion angle of 4.04 (13)°. The crystal packing is stabilized by weak intermolecular C—H⋯O hydrogen bonds together with a weak C—H⋯π inter­action.
doi:10.1107/S1600536809018017
PMCID: PMC2969681  PMID: 21583194
13.  4-[(E)-4-Bromo­benzyl­ideneamino]-3-[1-(4-isobutyl­phen­yl)eth­yl]-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C21H23BrN4S, the 4-bromo­benzyl­idene group is disordered over two orientations with occupancies of 0.504 (5) and 0.496 (5). One of the methyl groups of the isobutyl unit is disordered over two sites with occupancies of 0.751 (19) and 0.249 (19). The benzene rings of the isobutylphenyl and bromo­phenyl (major disorder component) groups form dihedral angles of 71.63 (11) and 21.8 (3)°, respectively, with the triazole ring. In the crystal, centrosymmetrically related mol­ecules exist as centrosymmetric N—H⋯S hydrogen-bonded dimers.
doi:10.1107/S1600536809018030
PMCID: PMC2969682  PMID: 21583193
14.  7,7′,8,8′-Tetra­meth­oxy-4,4′-dimethyl-3,5′-bichromene-2,2′-dione 
In the title mol­ecule, C24H22O8, the mean planes of the two coumarin units are inclined to each other at a dihedral angle of 79.93 (3)°. The attached meth­oxy groups form torsion angles of 7.65 (19) and 78.36 (14)° with respect to one coumarin unit, and angles of 9.01 (16) and 99.08 (11)° with respect to the other coumarin unit. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds connect pairs of mol­ecules to form dimers, generating R 2 2(16) and R 2 2(18) rings; the dimers are linked by further weak inter­molecular C—H⋯O hydrogen bonds, forming extended chains. Additional stabil­ization is provided by weak C—H⋯π inter­actions.
doi:10.1107/S1600536809018029
PMCID: PMC2969715  PMID: 21583178
15.  4-{[(E)-(4-Chloro­phen­yl)methyl­idene]amino}-3-{2-[4-(2-methyl­prop­yl)phen­yl]eth­yl}-1H-1,2,4-triazole-5(4H)-thione 
The asymmetric unit of the title compound, C21H23ClN4S, contains nine crystallographically independent mol­ecules, labelled A to I. The orientation of the 2-[4-(2-methyl­prop­yl)phen­yl]ethyl unit with respect to the rest of the mol­ecule is significantly different in mol­ecules E, F, H and I compared to the other independent mol­ecules. The isobutyl group of mol­ecule B is disordered over two orientations, with occupancies of 0.764 (7) and 0.236 (7). The benzene rings of the chloro­phenyl and methyl­propyl­phenyl units form dihedral angles of 21.90 (11) and 71.47 (11)°, respectively, with the triazole ring in mol­ecule A [9.15 (11) and 80.37 (11)° in B, 7.14 (11) and 84.06 (11)° in C, 25.76 (11) and 76.59 (11)° in D, 13.68 (11) and 76.82 (10)° in E, 8.38 (11) and 69.77 (10)° in F, 30.34 (11) and 78.12 (11)° in G, 21.20 (11) and 71.58 (10)° in H, and 27.65 (11) and 65.23 (11)° in I]. In each independent mol­ecule, a C—H⋯S hydrogen bond is observed. The crystal packing is stabilized by N—H⋯S and C—H⋯S hydrogen bonds, and by C—H⋯π inter­actions involving the methyl­propyl­phenyl ring.
doi:10.1107/S160053680901650X
PMCID: PMC2969595  PMID: 21583109
16.  7,7′,8,8′-Tetra­meth­oxy-4,4′-dimethyl-3,3′-bicoumarin 
In the crystal structure, the title compound, C24H22O8, lies on a twofold rotation axis and the asymmetric unit comprises one half-mol­ecule. The dihedral angle formed by the coumarin unit with the symmetry-related part is 74.78 (14)°. One of the meth­oxy groups attached to the coumarin unit is considerably twisted, making an angle of 87.17 (17)° with respect to the coumarin unit; the other is twisted by 0.66 (19)°. No classical hydrogen bonds are found in the sturcture; only a weak C—H⋯π inter­action and short intra­molecular O⋯O contacts [2.683 (2)–2.701 (2) Å] are observed.
doi:10.1107/S1600536809017334
PMCID: PMC2969639  PMID: 21583154
17.  4-tert-Butyl­amino-3-nitro­benzoic acid 
In the title compound, C11H14N2O4, all non-H atoms lie in a mirror plane except for one of the methyl groups which deviates from the mirror plane by 0.919 (3) Å and is twisted by a torsion angle of 62.9 (2)°. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal packing, the mol­ecules are linked together by O—H⋯O hydrogen bonds, forming dimers with graph-set motif R 2 2(8) which propagate along the a-axis direction. C—H⋯O contacts link adjacent dimers with a graph-set motif C 2 2(7), forming chains along b, and further consolidate the structure into a three-dimensional network. The crystal packing is further strengthened by short inter­molecular O⋯O=C [2.655 (4) Å] contacts.
doi:10.1107/S1600536809015487
PMCID: PMC2969589  PMID: 21583101
18.  Ethyl 6-(4-chloro­phen­yl)-4-(4-methoxy­phen­yl)-2-oxocyclo­hex-3-ene-1-carboxyl­ate 
In the title compound, C22H21ClO4, the cyclo­hex-3-ene unit adopts an envelope conformation in both independent mol­ecules comprising the asymmetric unit. The two benzene rings are inclined to each other at a dihedral angle of 82.03 (5)° [86.37 (5)°]. In the crystal, the molecules interact via C—H⋯O, C—H⋯Cl and C—H⋯π interactions.
doi:10.1107/S1600536809016237
PMCID: PMC2969664  PMID: 21583102
19.  4-[(E)-4-Methoxy­benzyl­ideneamino]-3-{1-[4-(2-methyl­prop­yl)phen­yl]eth­yl}-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C22H26N4OS, the benzene rings of the (2-methyl­prop­yl)phenyl and 4-methoxy­phenyl units form dihedral angles of 66.85 (3) and 25.96 (3)°, respectively, with the triazole ring. The dihedral angle between the two benzene rings is 87.42 (2)°. The –CH(CH3) linkage is disordered over two orientations with occupancies of 0.907 (3) and 0.093 (3). An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. Inter­molecular N—H⋯S hydrogen bonds and C—H⋯π inter­actions are observed.
doi:10.1107/S1600536809014949
PMCID: PMC2977816  PMID: 21583953
20.  4-Butyl­amino-3-nitro­benzoic acid 
The asymmetric unit of the title compound, C11H14N2O4, comprises four crystallographically independent mol­ecules (A, B, C and D) with similar geometries. In each mol­ecule, the butyl­amino side chain is in an extended conformation, and the carboxyl and butyl­amino groups are almost coplanar with the attached benzene ring; the nitro group is slightly twisted away from the benzene ring. In the asymmetric unit, the benzene rings of mol­ecules A, B and C are stacked parallel to one another, with a centroid–centroid distance of 3.6197 (11) or 3.6569 (11) Å, indicating π–π inter­actions. An intra­molecular N—H⋯O hydrogen bond is observed in each independent mol­ecule. In addition to the π–π inter­actions, the crystal packing is consolidated by inter­molecular O—H⋯O and C—H⋯O hydrogen bonds and C—H⋯π inter­actions. The crystal studied was a non-merohedral twin. The minor twin component refined to a value of 0.290 (1).
doi:10.1107/S1600536809014780
PMCID: PMC2977797  PMID: 21583933
21.  Bis(4-amino­pyridinium) tetra­chlorido­cobaltate(II) 
In the title compound, (C5H7N2)2[CoCl4], the cobalt(II) ion is coordinated by four chloride ions in a slightly distorted tetra­hedral geometry. The crystal packing is stabilized by inter­molecular N—H⋯Cl hydrogen bonding, forming a three-dimensional network. The crystal was a non-merohedral twin emulating tetra­gonal symmetry, but being in fact ortho­rhom­bic.
doi:10.1107/S1600536809013270
PMCID: PMC2977578  PMID: 21583764
22.  Ethyl 4-(2,4-difluoro­phen­yl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate 
The asymmetric unit of the title compound, C20H18F2N2O2S, contains four independent mol­ecules, two of which are paired into a dimer by way of two N—H⋯S hydrogen bonds. The other two independent mol­ecules are paired into two centrosymmetric dimers via pairs of inter­molecular N—H⋯S hydrogen bonds. In one mol­ecule, the carboxyl­ate O atoms, methyl­ene and methyl groups attached to the benzene ring are disordered between two positions in a 0.908 (3):0.092 (3) ratio. In two of the independent mol­ecules, the F and H atoms of the diflourophenyl ring are flip-flop disordered (i.e. by 180° about the C—C bond axis linking the ring to the rest of the molecule) in a 3:2 ratio. The crystal packing is stabilized by weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S160053680901232X
PMCID: PMC2977677  PMID: 21584020
23.  Redetermination of methyl 3,4-O-isopropyl­idene-β-D-fucopyran­oside monohydrate 
In the title compound, C10H18O5·H2O, the fucopyran­oside ring adopts a chair conformation. The crystal packing is stabilized by inter­molecular O—H⋯O and C—H⋯O hydrogen bonds together with intra­molecular O⋯O [2.2936 (8) Å] and inter­molecular O⋯O [2.7140 (8)–2.829 (3) Å] short contacts. The mol­ecules are linked together to form an infinite chain along the a axis. This structure has been solved previously but with no R-values [Spiers (1931). Z. Kristallogr. Kristallgeom. Kristallphys. Kristallchem. 78, 101].
doi:10.1107/S1600536809012689
PMCID: PMC2977692  PMID: 21583828
24.  Tetra­aqua­bis[3-(2-pyridylsulfan­yl)propionato N-oxide]nickel(II) 
In the centrosymmetric title compound, [Ni(C8H8NO3S)2(H2O)4], the NiII ion, which lies on an inversion centre, is six coordinated by four water mol­ecules and two propionate O atoms from two 2-pyridylsulfanylpropionate N-oxide ligands, forming a slightly distorted octa­hedral geometry. An intra­molecular O—H⋯O hydrogen bond stabilizes the mol­ecular conformation. The crystal packing is consolidated by inter­molecular O—H⋯O and C—H⋯O hydrogen bonding.
doi:10.1107/S1600536809011283
PMCID: PMC2968857  PMID: 21582400
25.  1-(2,3,5,6-Tetra­methyl­benz­yloxy)-1H-benzotriazole 
In the title compound, C17H19N3O, the benzotriazole ring is essentially planar, with a maximum deviation of 0.0069 (15) Å. The mean plane of the benzotriazole ring forms a dihedral angle of 13.16 (4)° with the mean plane of the benzene ring. The crystal packing is stabilized by π–π stacking inter­actions, with a centroid–centroid distance of 3.8077 (12) Å, together with weak C—H⋯π inter­actions. Mol­ecules are stacked along the a axis.
doi:10.1107/S1600536809010794
PMCID: PMC2968946  PMID: 21582619

Results 1-25 (92)