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1.  7-Chloro-4-(2-hy­droxy­ethyl­amino)­quinolin-1-ium chloride 
In the title salt, C11H12ClN2O+·Cl−, the ten non-H atoms comprising the quinolinium residue are coplanar (r.m.s. deviation = 0.041 Å) and the hy­droxy­ethyl group is approximately perpendicular to this plane [Cring—N—Cmethyl­ene—C torsion angle = −74.61 (18)°]. A supra­molecular chain aligned along [101] mediated by charge-assisted O/N—H⋯Cl− hydrogen bonds features in the crystal packing. Chains are connected into a three-dimensional architecture by C—H⋯O(hy­droxy) inter­actions.
PMCID: PMC3998632  PMID: 24826110
2.  2-(2-Amino-4-nitro­phen­yl)-7-nitro-4H-3,1-benzoxazin-4-one 
In the title compound, C14H8N4O6, the benzoxazin-4-one fused-ring system (r.m.s. deviation = 0.018 Å) is coplanar with the attached benzene ring [dihedral angle = 0.81 (4)°], there being an intra­molecular N—H⋯N hydrogen bond between them. Each nitro group is twisted out of the plane of the attached benzene ring [O—N—C—C torsion angles = 167.94 (11) and 170.38 (11)°]. In the crystal, amine–nitro N—H⋯O hydrogen bonds lead to centrosymmetric dimeric aggregates that are connected into a three-dimensional architecture by oxazin­yl–nitro C—H⋯O and π–π inter­actions [inter-centroid distance between the oxazinyl and terminal benzene rings = 3.5069 (7) Å].
PMCID: PMC3998318  PMID: 24764879
3.  2-[(E)-2-(3,4-Di­chloro­benzyl­idene)hydrazin-1-yl]quinoxaline 
The 21 non-H atoms of the title compound, C15H10Cl2N4, are almost planar (r.m.s. deviation = 0.032 Å); the conformation about the N=C bond [1.277 (6) Å] is E. In the crystal, zigzag supra­molecular chains along the c axis (glide symmetry) are formed via N—H⋯N hydrogen bonds. These associate along the b axis by π–π inter­actions between the fused and terminal benzene rings [inter­centroid distance = 3.602 (3) Å] so that layers form in the bc plane.
PMCID: PMC3998292  PMID: 24764853
4.  (2E)-N′-[(E)-2-Hy­droxy­benzyl­idene]-3-phenyl­prop-2-enohydrazide 
In the non-planar title compound, C16H14N2O2, the dihedral angle between the phenyl rings is 16.67 (8)°. An E conformation is found for each of the imine [1.286 (2) Å] and ethyl­ene [1.335 (2) Å] bonds. The amide O and H atoms are anti, and an intra­molecular hy­droxy O—H⋯N hydrogen bond is noted. The formation of N—H⋯O(hy­droxy) hydrogen bonds in the crystal packing leads to helical chains along the b axis. Supra­molecular layers in the ab plane are formed as the chains are linked by C—H⋯O inter­actions.
PMCID: PMC3394040  PMID: 22798905
5.  (2E)-N′-[(E)-Benzyl­idene]-3-phenyl­prop-2-enohydrazide from synchrotron radiation 
In the title compound, C16H14N2O, the dihedral angle between the phenyl rings is 25.48 (12)°. An E conformation is found for each of the imine [1.269 (3) Å] and ethyl­ene [1.313 (3) Å] bonds. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, leading to zigzag chains along [010]. Supra­molecular layers in the ab plane are formed, whereby the chains are linked by C—H⋯N and C—H⋯π inter­actions.
PMCID: PMC3394041  PMID: 22798906
6.  4-(3-Fluoro­anilino)thieno[2,3-b]pyridine-6-carb­oxy­lic acid 
In the title compound, C14H9FN2O2S, the thieno[2,3-b]pyridine residue is almost planar (r.m.s. deviation = 0.0194 Å), with the carb­oxy­lic acid group [dihedral angle = 11.9 (3)°] and the benzene ring [71.1 (4)°] being twisted out of this plane to different extents. An intra­molecular N—H⋯O(carbon­yl) hydrogen bond closes an S(6) ring. Supra­molecular chains along [01-1] mediated by O—H⋯N(pyridine) hydrogen bonds feature in the crystal. A three-dimensional architecture is completed by π–π inter­actions occurring between the benzene ring and the two rings of the thieno[2,3-b]pyridine residue [centroid–centroid distances = 3.6963 (13) and 3.3812 (13) Å]. The F atom is disordered over the two meta sites in a near statistical ratio [0.545 (5):0.455 (5)].
PMCID: PMC3394012  PMID: 22798877
7.  N-(4-Chloro­phen­yl)-5-(4,5-dihydro-1H-imidazol-2-yl)thieno[2,3-b]pyridin-4-amine 
In the title compound, C16H13ClN4S, the thienopyridine fused-ring system is nearly planar (r.m.s. deviation = 0.0333 Å) and forms a dihedral angle of 4.4 (3)° with the attached dihydro­imidazole ring (r.m.s. deviation = 0.0429 Å) allowing for the formation of an intra­molecular (exocyclic amine)N—H⋯N(imine) hydrogen bond. The benzene rings of the disordered (50:50) –N(H)—C6H4Cl residue form dihedral angles of 59.1 (3) and 50.59 (15)° with the fused ring system. In the crystal, (imidazole amine)N—H⋯N(pyridine) hydrogen bonds lead to a supra­molecular helical chain along the b axis. The chains assemble into layers (ab plane) with inter-digitation of the chloro­benzene rings which results in weak C—H⋯Cl inter­actions in the c-axis direction.
PMCID: PMC3393946  PMID: 22798811
8.  4-[(E)-2-(2-Chloro­benzyl­idene)hydrazin-1-yl]quinolin-1-ium chloride dihydrate 
In the title hydrated salt, C16H13ClN3 +·Cl−·2H2O, a small twist is evident in the cation so that the chloro­benzene ring is not coplanar with the central hydrazinyl group [the N—C—C—C torsion angle = −4.8 (12)°]. The conformation about the imine N=C bond [1.284 (10) Å] is E. The components of the structure are connected into a three-dimensional architecture via O—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds. One water H atom is disposed over two sites of equal occupancy.
PMCID: PMC3379418  PMID: 22719616
9.  4-[(E)-2-(2,4-Dichloro­benzyl­idene)hydrazin-1-yl]quinolin-1-ium chloride monohydrate 
In the title hydrated salt, C16H12Cl2N3 +·Cl−·H2O, there is a small twist in the cation as seen in the torsion angle linking the benzene ring to the rest of the mol­ecule [171.96 (17)°]. In the crystal, the quinolinium H atom forms a hydrogen bond to the lattice water mol­ecule, which also forms hydrogen bonds to two Cl− anions. Each Cl− ion also accepts a hydrogen bond from the hydrazine H atom. The three-dimensional architecture is also stabilized by π–π inter­actions between centrosymmetrically related quinoline residues [centroid–centroid distance = 3.5574 (11) Å].
PMCID: PMC3344163  PMID: 22606166
10.  7-Chloro-4-[(E)-2-(2,5-dimeth­oxy­benzyl­idene)hydrazin-1-yl]quinoline 
In the nearly planar title compound (r.m.s. deviation for the 24 non-H atoms = 0.064 Å), C18H16ClN3O2, the conformation about the N=C bond is E. Supra­molecular chains propagated by glide symmetry along [001] are found in the crystal packing. These are sustained by N—H⋯N hydrogen bonds with the quinoline N atom being the acceptor. The chains are connected into a three-dimensional architecture by π–π inter­actions involving all three aromatic rings [centroid–centroid distances = 3.5650 (9)–3.6264 (9) Å].
PMCID: PMC3344174  PMID: 22606177
11.  7-Chloro-4-[(E)-2-(3,4,5-trimeth­oxy­benzyl­idene)hydrazin-1-yl]quinoline 
In the title compound, C19H18ClN3O3, the r.m.s. deviation through the 23 non-H and non-meth­oxy atoms is 0.088 Å, indicating a planar mol­ecule with the exception of the meth­oxy groups. One meth­oxy group, surrounded on either side by the other meth­oxy groups, is almost normal to the benzene ring to which it is connected [C—O—Car—Car torsion angle = 81.64 (15)°]. In the crystal, N—H⋯O, C—H⋯O and π–π inter­actions [between quinoline residues; centroid–centroid distance = 3.4375 (8) Å] link mol­ecules into a three-dimensional architecture.
PMCID: PMC3344149  PMID: 22606152
12.  7-Chloro-4-[(7-chloro­quinolin-4-yl)sulfan­yl]quinoline dihydrate 
In the title thio­ether dihydrate, C18H10Cl2N2S·2H2O, the S-bound quinolinyl residues are almost orthogonal, forming a dihedral angle of 72.36 (4)°. In the crystal, the four water mol­ecules are connected via an eight-membered {⋯OH}4 synthon with each of the four pendent water H atoms hydrogen bonded to a pyridine N atom to stabilize a three-dimensional architecture.
PMCID: PMC3344064  PMID: 22589973
13.  (2S,3R)-tert-Butyl N-[4-(N-benzyl-4-fluoro­benzene­sulfonamido)-3-hy­droxy-1-phenyl­butan-2-yl]carbamate 
In the title mol­ecule, C28H33FN2O5S, the mean plane about the tertiary amine group (sum of the angles subtended at the sp 2-hybridized N atom = 359.7°) forms a dihedral angle of 16.66 (6)° with the phenyl ring adjacent to the carbamate group. The sulfonamide benzene ring and the hy­droxy group lie to either side of the C2NS plane, whereas the benzyl­phenyl (connected to the N atom) and carbamate substituents lie to the other side. Supra­molecular layers propagating in the ac plane are found in the crystal, linked by hy­droxy–sulfonamide O—H⋯O and carbamate–carbamate N—H⋯O hydrogen bonds along with C—H⋯O and C—H⋯π inter­actions.
PMCID: PMC3344084  PMID: 22606087
14.  1-(4-Methyl­phen­yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro­benzene­sulfonate 
In the title mol­ecule, C22H17N3O5S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supra­molecular layers in the bc plane are formed in the crystal via C—H⋯O and π–π inter­actions involving the sulfonamide benzene ring inter­acting with the N- and C-bound benzene rings [centroid–centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%.
PMCID: PMC3344041  PMID: 22589950
15.  2-Amino-3-chloro-5-nitro­benzamide 
The amide group in the title compound, C7H6ClN3O3, is significantly twisted out of the plane of the benzene ring [C—C—C—O = 34.2 (5)°] whereas the nitro group is almost co-planar [O—N—C—C = 4.0 (5)°] with the ring. Intra­molecular N—H⋯O and N—H⋯Cl hydrogen bonds occur. In the crystal, the mol­ecules are linked by N—H⋯O hydrogen bonds, generating layers propagating in the ab plane.
PMCID: PMC3343961  PMID: 22590042
16.  1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-one 
In the title pyrazolone derivative, C15H12N2O, the five-membered ring is approximately planar (r.m.s. deviation = 0.018 Å), and the N- and C-bound benzene rings are inclined to this plane [dihedral angles = 21.45 (10) and 6.96 (10)°, respectively] and form a dihedral angle of 20.42 (10)° with each other. Supra­molecular layers are formed in the crystal structure via C—H⋯O and C—H⋯N inter­actions, and these are assembled into double layers by C—H⋯π and π–π inter­actions between the pyrazole and C-bound benzene rings [ring centroid–centroid distance = 3.6476 (12) Å]. The double layers stack along the a axis being connected by π–π inter­actions between the N- and C-bound benzene rings [ring centroid–centroid distance = 3.7718 (12) Å].
PMCID: PMC3343981  PMID: 22589890
17.  3,5-Dimethyl-1-(4-nitro­phen­yl)-1H-pyrazole 
In the title pyrazole derivative, C11H11N3O2, the benzene ring is twisted [dihedral angle = 31.38 (12)°] with respect to the pyrazole ring (r.m.s. deviation = 0.009 Å). The nitro group is effectively coplanar with the benzene ring to which it is attached [O—N—C—C torsion angle = −6.5 (3)°]. Supra­molecular chains along the b axis are formed owing to π–π inter­actions [3.8653 (2) Å] between translationally related mol­ecules involving both the five- and six-membered rings.
PMCID: PMC3343982  PMID: 22589891
18.  2-[(E)-Phen­yl(2-phenyl­hydrazin-1-yl­idene)meth­yl]phenol 
In the title hydrazone derivative, C19H16N2O, a twist is found between the hy­droxy­phenyl and N-bound phenyl rings [dihedral angle = 24.37 (7)°]. The C-bound phenyl ring is almost perpendicular to each of these planes [dihedral angles = 75.30 (7) and 86.00 (7)°, respectively]. The conformation about the imine bond [1.2935 (17) Å] is E. The hy­droxy group forms an intra­molecular hydrogen bond with the imine N atom. Zigzag chains along [001] mediated by N—H⋯O hydrogen bonds feature in the crystal packing.
PMCID: PMC3297864  PMID: 22412667
19.  6-Meth­oxy-2-phenyl-4,4a,6,7,8,8a-hexa­hydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diyl bis­(4-methyl­benzene-1-sulfonate) 
In the title α-D-glucopyran­oside derivative, C28H30O10S2, each heterocyclic ring adopts a chair conformation. In the tri­substituted ring, the meth­oxy and one sulfonate group occupy axial positions, whereas the second sulfonate group occupies an axial position. The phenyl group on the other ring is in an equatorial position. In the crystal, supra­molecular chains propagating along [100] are formed through C—H⋯O and C—H⋯π inter­actions.
PMCID: PMC3295524  PMID: 22412635
20.  1-Iodo-4-meth­oxy-2-nitro­benzene 
In the title compound, C7H6INO3, the 12 non-H atoms are planar, with an r.m.s. deviation of 0.016 Å. A close intra­molecular I⋯O inter­action [3.0295 (13) Å] is present. Inter­molecular I⋯O inter­actions [3.3448 (13) Å] lead to the formation of zigzag chains along the b axis. These are assembled into layers by weak π–π inter­actions [centroid–centroid distance = 3.8416 (9) Å], and the layers stack along the a axis, being connected by C—H⋯O contacts.
PMCID: PMC3295526  PMID: 22412637
21.  2-{(E)-1-[2-(2-Nitro­phen­yl)hydrazin-1-yl­idene]eth­yl}benzene-1,3-diol mono­hydrate 
The hydrazone mol­ecule in title monohydrate, C14H13N3O4·H2O, is almost coplanar, the dihedral angle between the terminal benzene rings being 3.22 (15)°; the nitro group is coplanar with the benzene ring to which it is bonded [O—N—C—C = −2.8 (4)°]. The hy­droxy group forms an intra­molecular hydrogen bond with the imine N atom, and the conformation about the imine bond [1.305 (3) Å] is E. In the crystal, supra­molecular layers in the (203) plane are connected into a double layer via water–nitro O—H⋯O hydrogen bonds, along with π–π inter­actions [ring centroid–centroid distance = 3.7859 (19) Å].
PMCID: PMC3295529  PMID: 22412640
22.  2-{(E)-1-[2-(4-Nitro­phen­yl)hydrazin-1-yl­idene]eth­yl}benzene-1,3-diol 
The title compound, C14H13N3O4, is close to planar, the dihedral angle between the terminal benzene rings being 5.80 (16)°; the nitro group is coplanar with the benzene ring to which it is bonded [O—N—C—C torsion angle = −177.3 (3)°]. The hy­droxy group forms an intra­molecular hydrogen bond with the imine N atom, and the conformation about the imine bond is E. In the crystal, layers in the (101) plane with an undulating topology are formed by O—H⋯O and N—H⋯O hydrogen bonds along with C—H⋯O inter­actions. Centrosymmetrically related layers are connected via π–π inter­actions [ring centroid–centroid distance = 3.5739 (19) Å] into double layers.
PMCID: PMC3295468  PMID: 22412579
23.  Benzyl 2-{[2,8-bis­(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidine-1-carboxyl­ate 
The title mol­ecule, C25H22F6N2O3, adopts an open conformation whereby the quinoline and carboxyl­ate ester groups are orientated in opposite directions but to the same side of the piperidine ring so that the mol­ecule has an approximate U-shape. The piperidine ring adopts a distorted boat conformation. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R 2 2(14) loops.
PMCID: PMC3238965  PMID: 22199814
24.  tert-Butyl 2-{[2,8-bis­(trifluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidine-1-carboxyl­ate 
The title mol­ecule, C22H24F6N2O3, adopts a folded conformation whereby the carboxyl­ate residue lies over the quinolinyl residue, with the dihedral angle between the carbamate and quinoline planes being 41.64 (7)°. Helical supra­molecular C(7) chains sustained by O—H⋯O hydrogen bonds propagating along the a-axis direction feature in the crystal packing. The F atoms of one of the CF3 groups are disordered over two orientations; the major component has a site occupancy of 0.824 (7).
PMCID: PMC3238966  PMID: 22199815
25.  3-(2H-1,3-Benzodioxol-5-ylmeth­yl)-2-(2-meth­oxy­phen­yl)-1,3-thia­zolidin-4-one 
The title mol­ecule, C18H17NO4S, features a 1,3-thia­zolidine ring that is twisted about the S—C(methyl­ene) bond. With reference to this ring, the 1,3-benzodioxole and benzene rings lie to either side and form dihedral angles of 69.72 (16) and 83.60 (14)°, respectively, with the central ring. Significant twisting in the mol­ecule is confirmed by the dihedral angle of 79.91 (13)° formed between the outer rings. Linear supra­molecular chains along the a-axis direction mediated by C—H⋯O inter­actions feature in the crystal packing.
PMCID: PMC3247375  PMID: 22219993

Results 1-25 (97)