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1.  1,3-Dimethyl-1H-indazol-6-amine 
The mol­ecular skeleton of the title compound, C9H11N3, is almost planar, with a maximum deviation of 0.0325 (19) Å for the amino N atom. In the crystal, N—H⋯N hydrogen bonds establish the packing.
PMCID: PMC3344439  PMID: 22590201
2.  Methyl 5-chloro-2-nitro­benzoate 
In the title compound, C8H6ClNO4, the nitro and acet­oxy groups attached to the benzene ring at neighbouring positions are twisted from its plane by 29.4 (1) and 49.7 (1)°, respectively. In the crystal, weak C—H⋯O hydrogen bonds link mol­ecules into layers parallel to (101). The crystal packing exhibits short inter­molecular C⋯O distances of 2.925 (3) Å.
PMCID: PMC3238814  PMID: 22199667
3.  2-(Thio­phen-2-yl)ethyl 4-methyl­benzene­sulfonate 
In the title mol­ecule, C13H14O3S2, the thio­phene and benzene rings form a dihedral angle of 13.86 (13)°. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the ab plane.
PMCID: PMC3151917  PMID: 21837160
4.  2-Methyl-6-nitro-2H-indazole 
In the title compound, C8H7N3O2, the mol­ecular skeleton is almost planar with a maximum deviation of 0.0484 (9) Å for the methyl C atom. In the crystal, weak inter­molecular C—H⋯N and C—H⋯O hydrogen bonds help to establish the packing.
PMCID: PMC3120619  PMID: 21754905
5.  1,1′-(p-Phenyl­enedimethyl­idene)diimidazol-3-ium bis­{2-[(2-carb­oxy­phen­yl)disulfan­yl]benzoate} dihydrate 
The title salt, C14H16N4 2+·2C14H9O4S2 −·2H2O, was obtained by the co-crystalization of 2,2′-dithio­dibenzoic acid with 1,4-bis­(imidazol-1-ylmeth­yl)benzene. It consists of 2-[(2-carb­oxy­phen­yl)disulfan­yl]benzoate anions, centrosymmetric 1,1′-(p-phenyl­enedimethyl­idene)diimidazol-3-ium cations and water mol­ecules. O—H⋯O, O—H⋯S and N—H⋯O hydrogen-bonding inter­actions among the components lead to the formation of a three-dimensional network.
PMCID: PMC3011651  PMID: 21589520
6.  N-(2-Chloro­pyrimidin-4-yl)-N,2-di­methyl-2H-indazol-6-amine 
In the title compound, C13H12ClN5, which is a derivative of the anti­tumor agent pazopanib {systematic name: 5-[[4-[(2,3-di­methyl-2H-indazol-6-yl)methylamino]-2-pyrimidinyl]amino]-2-methylbenzolsulfonamide}, the indazole and pyrim­idine fragments form a dihedral angle of 62.63 (5)°. In the crystal, pairs of mol­ecules related by twofold rotational symmetry are linked into dimers through π–π inter­actions between the indazole ring systems [centroid–centroid distance = 3.720 (2) Å]. Weak inter­molecular C—H⋯N hydrogen bonds further assemble these dimers into columns propagated in [001].
PMCID: PMC3009102  PMID: 21589123
7.  2-(3-Oxocyclo­hex-1-enylamino)acetic acid 
The six-membered ring of the title compound, C8H11NO3, adopts an envelope shape with the C atom in the meta position of the carbonyl representing the flap. This atom is disordered over two positions in an 0.865 (6): 0.135 (6) ratio. In the crystal, a two-dimensional supra­molecular network parallel to the ac plane is built up from O—H⋯O and N—H⋯O hydrogen bonds.
PMCID: PMC2971405  PMID: 21578369
8.  4,4′-(Cyclo­hexane-1,1-di­yl)diphenol methanol solvate 
The title compound, crystallized as a methanol solvate, C18H20O2·CH3OH, is an inter­mediate in the synthesis of the anti­lipidemic agent clinofibrate. Mol­ecules are packed together with the methanol solvent molecule via two O—H⋯O hydrogen bonds. The third O—H⋯O hydrogen bond is between neighboring 4,4′-(cyclo­hexane-1,1-di­yl)diphenol mol­ecules. The dihedral angle between two benzene rings planes is 81.69 (6).
PMCID: PMC2968192  PMID: 21581883
9.  (E)-1-Ferrocenyl-3-(3-nitro­phen­yl)prop-2-en-1-one 
In the title compound, [Fe(C5H5)(C14H10NO3)], one cyclo­penta­diene ring is substituted and one is unsubstituted. The two rings are almost parallel and are eclipsed and ordered. The conjugated substituent is slightly twisted with respect to the cyclo­penta­diene ring. The crystal structure contains four inter­molecular C—H⋯O hydrogen-bonds in the range 3.324 (3)–3.539 (3) Å and one π(aryl ring)–π (Cp ring) stacking inter­action with a ring–centroid distance of 3.894 (2) Å.
PMCID: PMC2959240  PMID: 21200999
10.  Methyl 2-[(E)-(4-nitro­phen­yl)hydrazono]-3-oxobutyrate 
The mol­ecule of the title compound, C11H11N3O5, exists as the E isomer as it is stabilized by an intra­molecular hydrogen bond. Except for the methyl H atoms, all atoms lie in special positions on a mirror plane and form a large conjugated system; the methyl H atoms are disordered about the mirror plane. In the crystalline state, bifurcated intra- and inter­molecular N—H⋯O hydrogen bonds and four inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into large perfectly planar sheets. Along the c axis, the N—N bond center approaches the phenyl-ring centroids of its neighbouring mol­ecules above and below to give π–π overlap (at a distance of ca 3.57 Å), thus fusing the mol­ecules into a three-dimensional framework.
PMCID: PMC2962099  PMID: 21203301
11.  (E)-1-Ferrocenyl-3-phenyl­prop-2-en-1-one 
The title compound, [Fe(C5H5)(C14H11O)], exists as the E isomer, and the substituent is fully conjugated with the attached five-membered ring. In the ferrocene unit, the substituted cyclo­penta­dienyl ring (Cps) plane and unsubstituted cyclo­penta­dienyl ring (Cp) plane are almost parallel, and the C atoms in Cp and Cps are in an eclipsed conformation. In the crystal structure, mol­ecules are linked into C(5) chains via inter­molecular C—H⋯O hydrogen bonds, and neighbouring chains are assembled into sheets by inter­molecular C—H⋯π(arene) hydrogen bonds along the c axis.
PMCID: PMC2961926  PMID: 21202997
12.  N-[(E,Z)-1,3-Diphenyl­prop-2-enyl­idene]-N′-(1,3-dithio­lan-2-yl­idene)hydrazine 
Mol­ecules of the title compound, C18H16N2S2, exist as the (2E, 1′Z)-isomer. The 1,3-dithiol­ane ring has an envelope conformation; the atoms of the C—C bond are disordered over two positions with occupancies of 0.47 (7) and 0.53 (7). The structure exhibits inter­molecular C—H⋯S and C—H⋯π(arene) hydrogen bonds.
PMCID: PMC2961686  PMID: 21202962
13.  4-(5-tert-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole 
In the title mol­ecule, C17H20ClNOS2, the phenyl and oxazole rings are nearly coplanar with an average deviation of 0.022 Å from the mean plane (M). The 1,3-dithiane ring adopts a chair conformation and is twisted in such a way that the C—CBu fragment lies in M (deviations are 0.031 and 0.010 Å, respectively, for the two C atoms).
PMCID: PMC2960807  PMID: 21201886
14.  Ethyl 2-[6-(4-methyl­benzo­yl)-7-phenyl-2,3-di­hydro-1H-pyrrolizin-5-yl]-2-oxo­acetate 
In the title compound, C25H23NO4, the pyrrolizine ring is approximately planar with an r.m.s deviation from planarity of 0.0053 Å, while the fused di­hydro­pyrrolizine ring adopts an envelope conformation with the C atom connected to two CH2 as the flap. The dihedral angles between the fused ring system and the phenyl and methyl­benzoyl rings are 41.65 (11) and 66.30 (8)°, respectively. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions occur. One mol­ecule is linked to five adjacent ones through eight hydrogen bonds, forming a three-dimensional network.
PMCID: PMC3885017  PMID: 24454192
15.  5,6-Dimethyl-1H-benzimidazol-3-ium nitrate 
The title salt, C9H11N2 +·NO3 −, features a planar cation (r.m.s. for 11 non-H atoms = 0.016 Å). In the crystal, N—H⋯O hydrogen bonds link nitrate and benzimidazole ions into a three-dimensional network.
PMCID: PMC3884312  PMID: 24454088
16.  Di­bromido­bis­(2-methyl-1H-benzimidazole-κN 3)cadmium 
In the title compound, [CdBr2(C8H8N2)2], the CdII atom has a distorted tetra­hedral coordination formed by the two imino N atoms of two 2-methyl­benzimidazole ligands and two terminal bromide ligands. The CdII atom is slightly out of the benzimidazole planes by 0.320 (3) and 0.210 (3) Å. The dihedral angle between the benzimidazole planes is 71.6 (2)°. In the crystal, mol­ecules are linked by N—H⋯Br hydrogen bonds into puckered layers parallel to (001).
PMCID: PMC3790347  PMID: 24098169
17.  (6,6-Dimethyl-1-phenyl-6,7-di­hydro-5H-pyrrolizin-2-yl)(thio­phen-2-yl)methanone 
In the title compound, C20H19NOS, the pyrrolizine ring is essentially planar (r.m.s. deviation = 0.001 Å) while the fused dihydro-pyrrolizine ring adopts an envelope comformation with the C atom bearing the methyl substituents as the flap. The dihedral angles between the pyrrolizine and the phenyl and thio­phene rings are 34.54 (7) and 44.93 (7)°, respectively. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into infinite zigzag chains parallel to the b-axis direction.
PMCID: PMC3790383  PMID: 24098205
18.  Methyl 3-[(chloro­meth­oxy)carbon­yloxy]-7-hy­droxy­cholan-24-oate 
The title compound, C27H43ClO6, is a derivative of urso­deoxy­cholic acid, in which the OH group at the 3-position is substituted by a chloro­meth­oxy­carbon­yloxy substituent and the carb­oxy­lic acid group at the 24-position is methyl­ated. The A and B rings are cis-fused, while all other rings are trans-fused. In the crystal, two adjacent mol­ecules located along the b-axis direction are inter­locked head-to-tail due to weak C—H⋯O hydrogen bonds. Therefore each mol­ecule is linked to four neighbouring mol­ecules by four C—H⋯O hydrogen bonds, with the OH group at the 7-position and the carbonyl O atom of the ester group acting as the acceptor sites.
PMCID: PMC3770440  PMID: 24046725
19.  5-(2-Cyano­benz­yl)-4,5,6,7-tetra­hydro­thieno[3,2-c]pyridin-2-yl acetate 
In the title mol­ecule, C17H16N2O2S, the tetra­hydro­pyridine ring exhibits a half-chair conformation. The mean planes of the ester chain and benzene ring are twisted by 5.5 (1) and 81.32 (5)°, respectively, from the plane of thio­phene ring. In the crystal, weak C—H⋯O inter­actions link mol­ecules related by translation along [100] into chains.
PMCID: PMC3648246  PMID: 23723866
20.  2-[(1H-Benzimidazol-2-yl)imino­meth­yl]-4,6-dibromo­phenol ethanol hemisolvate 
The title compound, C14H9Br2N3O·0.5C2H5OH, crystallizes with two 2-[(1H-benzimidazol-2-yl)imino­meth­yl]-4,6-dibromo­phenol mol­ecules and one ethanol solvent mol­ecule in the asymmetric unit. The benzene and benzimidazole rings subtend dihedral angles of 4.5 (3) and 5.2 (2)° in the two mol­ecules. In the crystal, one mol­ecule presents π–π stacking with the equivalent mol­ecule related by inversion, at a distance of 3.30 Å (separation between mol­ecular mean planes). A three-dimensional network is formed through N—H⋯N, N—H⋯O and O—H⋯N hydrogen bonds.
PMCID: PMC3588477  PMID: 23476552
21.  μ-2,5-Dihy­droxy­terephthalato-bis­[tri­aqua­(1,10-phenanthroline)zinc] dihy­droxy­terephthalate 
In the title compound, [Zn2(C8H4O6)(C12H8N2)2(H2O)6](C8H4O6), the complete ions of both the binuclear dication and the dianion are generated by crystallographic inversion symmetry. The Zn atom is bonded to an N,N′-bidentate phenanthroline ligand, three water moleules and an O-mono­denate 2,5-dihy­droxy­terephthalate dianion. In the resulting distorted octa­hedral ZnN2O4 coordination poly­hedron, the water O atoms are in a mer orientation. Two intra­molecular O—H⋯O hydrogen bonds occur in the bridging 2,5-dihy­droxy­terephthalate dianion within the complex cation and also in the free dianion. An intra­molecular Ow—H⋯O (w = water) hydrogen bond also occurs within the dication. In the crystal, O—H⋯O hydrogen bonds link the component ions into a three-dimensional network.
PMCID: PMC3588754  PMID: 23468719
22.  2-(Anthracen-9-yl)-10-meth­oxy­benzo[h]quinoline acetone hemisolvate 
The asymmetric unit of the title structure, C28H19NO·0.5C3H6O, comprises one 2-(anthracen-9-yl)-10-meth­oxy­benzo[h]­quinoline mol­ecule and an acteone mol­ecule with an occupany of 0.5. The solvent mol­ecule is disordered around a centre of symmetry. Its occupancy was determined from NMR data and kept fixed during the refinement. The two conjugated ring systems of the mol­ecule are almost perpendicular to each other; the inter­planar angle between the anthracene and quinoline ring systems is 84.9 (2)°.
PMCID: PMC3414981  PMID: 22904968
23.  5,17-Dibromo-26,28-bis­[(meth­oxy­carbon­yl)meth­oxy]-25,27-diprop­oxy-2,8,14,20-tetra­thia­calix[4]arene 
The title thia­calix[4]arene derivative, C36H34Br2O8S4, adopts an unusual pinched cone conformation with the prop­oxy-substituted benzene rings inclined inward [forming a dihedral angle of 33.4 (1)°] and with the brominated benzene rings bent outward, making a dihedral angle of 66.1 (1)°. In the crystal, the mol­ecules form chains along [001] via C—H⋯S hydrogen bonds and S⋯S contacts [S⋯S = 3.492 (3) Å]. The chains are associated into bilayers through C—H⋯O hydrogen bonds, generating an R 2 2(10) motif.
PMCID: PMC3344486  PMID: 22590248
24.  1-(4,5,6,7-Tetra­hydro­thieno[3,2-c]pyridin-5-yl)-2-{4-[3-(trifluoro­meth­yl)phen­yl]piperazin-1-yl}ethanone 
In the title mol­ecule, C20H22F3N3OS, the piperazine ring has a chair conformation, and the N—C(=O)—C—N torsion angle is −59.42 (14)°. In the crystal, weak C—H⋯O and C—H⋯π inter­actions link the mol­ecules into layers parallel to (101).
PMCID: PMC3344441  PMID: 22590203
25.  Bis(azido-κN)bis­[6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine-κ2 N 1,N 6]manganese(II) 
In the title complex, [Mn(N3)2(C8H8N6)2], the complete molecule is generated by the application of twofold symmetry, and is in a distorted octa­hedral environment, coordinated by four N atoms of two bidentate 6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine ligands and two N atoms from two azide anions. The two chelated 6-(pyridin-2-yl)-1,3,5-triazine-2,4-diamine ligands form a dihedral angle 74.75 (5)°. The mononuclear mol­ecules are alternatively linked into layers parallel to the ac plane via N—H⋯N hydrogen bonds. Adjacent layers are connected into a three-dimensional supra­molecular framework by futher N—H⋯N hydrogen-bonding inter­actions.
PMCID: PMC3343829  PMID: 22589803

Results 1-25 (1371)