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1.  Ethyl 2-[2-(2-meth­oxy­phen­yl)hydrazinyl­idene]-3-oxobutano­ate 
In the title compound, C13H16N2O4, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring. The mol­ecule adopts an E configuration with respect to the central C=N double bond. In the crystal, symmetry-related mol­ecules are connected into chains along [010] via weak C—H⋯N hydrogen bonds. The crystal structure is further stabilized by weak C—H⋯π inter­actions.
doi:10.1107/S1600536811034854
PMCID: PMC3201242  PMID: 22058737
2.  4-[2-(4-Bromo­phen­yl)hydrazinyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C11H10BrN5OS, the approximately planar pyrazole ring [maximum deviation = 0.014 (2) Å] forms a dihedral angle of 5.49 (13)° with the benzene ring. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked through inter­molecular N—H⋯S and N—H⋯O hydrogen bonds, forming a two-dimensional network parallel to (100). A short Br⋯Br contact of 3.5114 (6) Å is also observed.
doi:10.1107/S1600536811034726
PMCID: PMC3201347  PMID: 22064818
3.  5-(5′-Fluoro-2′-meth­oxy­biphenyl-3-yl)-1,3,4-oxa­diazol-2-amine 
In the title compound, C15H12FN3O2, the dihedral angles between the central benzene ring and the pendant benzene and oxa­diazole rings are 45.05 (13) and 15.60 (14)°, respectively. The C atom of the meth­oxy group is roughly coplanar with its attached ring [displacement = 0.178 (4) Å]. In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into [010] chains. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536813031206
PMCID: PMC3885053  PMID: 24454229
4.  2-Amino-6-methyl-5-{5-[(naphthalen-2-yl­oxy)meth­yl]-1,3,4-oxadiazol-2-ylsulfan­yl}-4-(3-nitro­phen­yl)pyridine-3-carbonitrile 
The asymmetric unit of the title compound, C26H18N6O4S, contains two independent mol­ecules (A and B). The dihedral angles between the oxadiazole ring and naphthalene ring system are 42.59 (14) and 6.88 (14) Å in mol­ecules A and B, respectively. The dihedral angles between the pyridine and benzene rings in A and B are 65.53 (13 )and 87.67 (13) Å, respectively. In the crystal, mol­ecules A and B are linked through a pair of N—H⋯N hydrogen bonds involving one -NH2 group H atom and second pair of N—H⋯N hydrogen bonds involving the other -NH2 group H atom, forming an –ABAB– ribbon along [100] containing R 2 2(8) and R 2 2(12) ring motifs. These ribbons are further connected by weak C—H⋯N, C—H⋯O and C—H⋯π inter­actions, resulting in a three-dimensional network. The crystal studied was a non-merohedral twin with refined components 0.906 (1):0.094 (1).
doi:10.1107/S1600536813005837
PMCID: PMC3629525  PMID: 23634043
5.  (2E)-2-{[3-Methyl-5-(2-naphth­yloxy)-1-phenyl-1H-pyrazol-4-yl]methyl­idene}hydrazinecarbothio­amide monohydrate 
In the title compound, C22H19N5OS·H2O, the naphthalene ring system and the benzene ring [dihedral angle = 85.19 (8)°] make dihedral angles of 87.02 (9) and 14.41 (10)°, respectively, with the pyrazole ring. The mean plane through the 2-methyl­enehydrazinecarbothio­amide group [C—N—N—C(=S)—N; maximum deviation = 0.022 (1) Å] is slightly twisted from the pyrazole ring [dihedral angle = 5.60 (11)°]. In the crystal, mol­ecules are linked by N—H⋯S, N—H⋯O, O—H⋯S, O—H⋯N and C—H⋯S hydrogen bonds into sheets parallel to the ab plane. π–π inter­actions are also observed [centroid-to-centroid distances = 3.7778 (12) and 3.7010 (12) Å].
doi:10.1107/S1600536812039815
PMCID: PMC3470403  PMID: 23125816
6.  (E)-N′-(4-Meth­oxy­benzyl­idene)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide 
In the title compound, C14H15N5O4, the central –C=N—N—C(=O)—C– bridge is nearly planar [maximum deviation = 0.037 (1) Å] and forms dihedral angles of 7.37 (9) and 73.33 (5)°, respectively, with the benzene and imidazole rings. The dihedral angle between the benzene and imidazole rings is 66.08 (9)°. The meth­oxy and nitro groups are nearly coplanar with the benzene and imidazole rings, respectively, with a C—O—C—C torsion angle of 5.9 (2)° and an O—N—C—C angle of −0.2 (2)°. In the crystal, mol­ecules are linked by a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif, forming an inversion dimer. The dimers are further inter­connected by C—H⋯O hydrogen bonds into a sheet parallel to the (111) plane. A C—H⋯π inter­action is also observed between the sheets.
doi:10.1107/S1600536812039621
PMCID: PMC3470350  PMID: 23125763
7.  2,3-Dibromo-3-(4-chloro­phen­yl)-1-(4-nitro­thio­phen-2-yl)propan-1-one 
The title compound, C13H8Br2ClNO3S, exhibits whole-mol­ecule disorder over two orientations in a 0.805 (6):0.195 (6) ratio. The dihedral angles between the thio­phene ring [maximum deviations = 0.017 (4) and 0.033 (9) Å for the major and minor components, respectively] and the chloro-substituted phenyl ring are 32.1 (5) (major component) and 26.3 (18)° (minor component). In the crystal, C—H⋯Cl and C—H⋯O hydrogen bonds link the mol­ecules into sheets lying parallel to the bc plane. Aromatic π–π stacking inter­actions [centroid–centroid distance = 3.550 (7) Å] are also observed.
doi:10.1107/S1600536812034551
PMCID: PMC3435703  PMID: 22969574
8.  3-Methyl-4-[2-(4-nitro­phen­yl)hydrazin-1-yl­idene]-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
The asymmetric unit of the title compound, C11H10N6O3S, contains two independent mol­ecules, each of which is stabilized by an intra­molecular N—H⋯O hydrogen bond, forming an S(6) ring motif. In one mol­ecule, the pyrazole ring forms a dihedral angle of 10.93 (14)° with the benzene ring. The corresponding dihedral angle in the other mol­ecule is 7.03 (14)°. In the crystal, mol­ecules are linked via pairs of (N,N)—H⋯O bifurcated acceptor bonds which, together with C—H⋯O hydrogen bonds, form sheets parallel to (001).
doi:10.1107/S1600536812027134
PMCID: PMC3393969  PMID: 22798834
9.  (E)-N′-(4-Chloro­benzyl­idene)-1-benzofuran-2-carbohydrazide monohydrate 
The title compound, C16H11ClN2O2·H2O, exists in an E conformation with respect to the N=C bond. The benzofuran ring system forms a dihedral angle of 1.26 (4)° with the benzene ring. In the crystal, mol­ecules are linked via (N,C)—H⋯O bifurcated acceptor hydrogen bonds and (O,O,C)—H⋯O trifurcated acceptor hydrogen bonds, forming layers parallel to the bc plane.
doi:10.1107/S1600536812027523
PMCID: PMC3393970  PMID: 22798835
10.  N′-[1-(4-Chloro­phen­yl)ethyl­idene]-5-methyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole-4-carbohydrazide 
In the title compound, C18H15ClN6O3, the 1,2,3-triazole ring forms dihedral angles of 15.64 (5) and 57.50 (5)° with the two benzene rings. The dihedral angle between the two benzene rings is 72.26 (5)°. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds into chains propagating along the b axis. A short O⋯C contact of 2.9972 (13) Å is observed.
doi:10.1107/S1600536812027535
PMCID: PMC3393971  PMID: 22798836
11.  N′-[(E)-1-(4-Bromo­phen­yl)ethyl­idene]-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetohydrazide 
In the title compound, C14H14BrN5O3, the mean plane of the imidazole ring (r.m.s deviation = 0.004 Å) forms a dihedral angle of 58.13 (7)° with the benzene ring. In the crystal, mol­ecules are linked via N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds into a three-dimensional network. A short Br⋯Br contact of 3.4932 (2) Å also occurs.
doi:10.1107/S160053681202795X
PMCID: PMC3393992  PMID: 22798857
12.  (2E)-2-[(3-Methyl-5-phen­oxy-1-phenyl-1H-pyrazol-4-yl)methyl­idene]hydrazinecarbothio­amide 
In the title compound, C18H17N5OS, the mean plane of the pyrazole ring [maximum deviation = 0.0031 (12) Å] forms dihedral angles of 19.6 (4) and 9.3 (5)° with the two disorder components of the N-bound benzene ring (with equal occupancies for the two orientations) and a dihedral angle of 72.58 (8)° with the C—O-bonded benzene ring. The mol­ecule exists in a trans conformation with respect to the N=C bond [1.2792 (19) Å]. The mol­ecular structure features an intra­molecular C—H⋯O hydrogen bond, forming an S(6) ring. In the crystal, N—H⋯N and N—H⋯S hydrogen bonds result in the formation of zigzag layers lying parallel to (10-1).
doi:10.1107/S1600536812026931
PMCID: PMC3393955  PMID: 22798820
13.  4-Bromo­acetyl-3-phenyl­sydnone 
In the title compound (systematic name: 4-bromoacetyl-1,2,3-oxadiazol-3-ylium-5-olate), C10H7BrN2O3, the 1,2,3-oxadiazole ring and bromo­acetyl group are essentially planar [maximum deviation = 0.010 (4) and 0.013 (3) Å respectively] and form dihedral angles of 59.31 (19) and 67.96 (11)°, respectively, with the phenyl ring. The 1,2,3-oxadiazole ring is twisted slightly from the mean plane of the bromo­acetyl group, forming a dihedral angle of 9.16 (24)°. In the crystal, mol­ecules are linked by pairs of weak C—H⋯O hydrogen bonds into inversion dimers with R 2 2(12) ring motifs. The dimers are further connected by weak C—H⋯O hydrogen bonds into an infinite tape parallel to the b axis. In addition, π–π stacking inter­actions [centroid–centroid distance = 3.6569 (19) Å] and short inter­molecular contacts [O⋯O = 2.827 (3) and C⋯C = 3.088 (5) Å] are observed.
doi:10.1107/S1600536812026049
PMCID: PMC3393916  PMID: 22798781
14.  N′-[(E)-4-Bromo­benzyl­idene]-1-benzofuran-2-carbohydrazide monohydrate 
The title compound, C16H11BrN2O2·H2O, exists in a trans conformation with respect to the N=C bond [1.2815 (14) Å] and the benzofuran ring system forms a dihedral angle of 2.96 (5)° with the benzene ring. In the crystal, the ketone O atom accepts two O—H⋯O and one C—H⋯O hydrogen bond, and the water O atom accepts an N—H⋯O inter­action. Together, these lead to infinite layers lying parallel to (100).
doi:10.1107/S1600536812026724
PMCID: PMC3393932  PMID: 22798797
15.  N′-[(E)-3-Chloro-2-fluoro­benzyl­idene]-6-methyl­nicotinohydrazide monohydrate 
The title compound, C14H11ClFN3O·H2O, exists in an E conformation with respect to the N=C bond. The pyridine ring forms a dihedral angle of 5.00 (9)° with the benzene ring. In the crystal, the ketone O atom accepts one O—H⋯O and one C—H⋯O hydrogen bond, the water O atom accepts one N—H⋯O and two C—H⋯O hydrogen bonds and the pyridine N atom accepts one O—H⋯N hydrogen bond, forming layers parallel to the ab plane.
doi:10.1107/S1600536812026736
PMCID: PMC3393933  PMID: 22798798
16.  3-(1-Benzofuran-2-yl)-1H-1,2,4-triazole-5(4H)-thione monohydrate 
In the title hydrate, C10H7N3OS·H2O, the essentially planar benzofuran [maximum deviation = 0.006 (1) Å] and 4,5-dihydro-1H-1,2,4-triazole [maximum deviation = 0.007 (1) Å] rings form a dihedral angle of 11.67 (6)°. In the crystal, O—H⋯N, O—H⋯S, N—H⋯O and N—H⋯S hydrogen bonds link the mol­ecules into sheets lying parallel to the bc plane. Aromatic π–π stacking inter­actions [centroid–centroid distances = 3.5078 (8)–3.6113 (8) Å] are also observed.
doi:10.1107/S1600536812025305
PMCID: PMC3393331  PMID: 22807888
17.  1-[2-(4-Chloro­phen­yl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone 
In the title compound, C16H14ClN3O2, the 2,3-dihydro-1,3,4-oxadiazole ring [maximum deviation = 0.030 (1) Å] and the pyridine ring [maximum deviation = 0.012 (1) Å] are inclined slightly to one another, making a dihedral angle of 11.91 (5)°. The chloro-substituted phenyl ring is almost perpendicular to the 2,3-dihydro-1,3,4-oxadiazole and pyridine rings at dihedral angles of 86.86 (5) and 75.26 (5)°, respectively. In the crystal, π–π [centroid–centroid distance = 3.7311 (6) Å] and C—H⋯π inter­actions are observed.
doi:10.1107/S1600536812023100
PMCID: PMC3379458  PMID: 22719656
18.  N′-(3,4-Dichloro­benzyl­idene)-5-methyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole-4-carbohydrazide 
In the title compound, C17H12Cl2N6O3, the 1H-1,2,3-triazole ring [maximum deviation = 0.003 (1) Å] forms dihedral angles of 34.08 (6) and 28.38 (6)°, respectively, with the nitro- and dichloro-substituted benzene rings. The dihedral angle between the benzene rings is 6.68 (5)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into chains running parallel to the a axis.
doi:10.1107/S1600536812023112
PMCID: PMC3379459  PMID: 22719657
19.  Ethyl 2-[(2,4-difluoro­phen­yl)hydrazinyl­idene]-3-oxobutano­ate 
The asymmetric unit of the title compound, C12H12F2N2O3, contains two mol­ecules, both of which exist in an E conformation with respect to their C=N bonds [1.321 (6) and 1.310 (6) Å]. The mol­ecular conformations are supported by intra­molecular N—H⋯O hydrogen bonds, which generate S(6) rings. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds into layers lying parallel to (001). The crystal studied was an inversion twin with a 0.58 (1):0.42 (1) domain ratio.
doi:10.1107/S1600536812000803
PMCID: PMC3275180  PMID: 22347036
20.  4-[(2,4-Difluoro­phen­yl)hydrazinyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C11H9F2N5OS, the pyrazole ring forms a dihedral angle of 16.42 (6)° with the benzene ring. Intra­molecular N—H⋯O hydrogen bonds generate two S(6) ring motifs. In the crystal, an R 2 2(8) ring motif is formed by a pair of inter­molecular N—H⋯S hydrogen bonds. Inter­molecular C—H⋯F hydrogen bonds further link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536811044576
PMCID: PMC3247501  PMID: 22220119
21.  Ethyl 2-[2-(3-meth­oxy­phen­yl)hydrazinyl­idene]-3-oxobutano­ate 
The title compound, C13H16N2O4, is approximately planar (r.m.s. deviation = 0.065 Å for the 19 non-H atoms). An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif and the mol­ecule adopts an E conformation with respect to the central C=N double bond. In the crystal, pairs of inter­molecular C—H⋯O hydrogen bonds link adjacent mol­ecules into inversion dimers. The crystal structure also features weak C—H⋯π inter­actions.
doi:10.1107/S1600536811039444
PMCID: PMC3201266  PMID: 22065239
22.  4-[2-(4-Chloro­phen­yl)hydrazinyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title mol­ecule, C11H10ClN5OS, an intra­molecular N—H⋯O hydrogen forms an S(6) ring motif. The dihedral angle between the pyrazole ring and the benzene ring is 3.77 (8)°. In the crystal, mol­ecules are linked by N—H⋯S and N—H⋯O hydrogen bonds into layers parallel to the bc plane.
doi:10.1107/S1600536811038463
PMCID: PMC3201496  PMID: 22058802
23.  4-[2-(2-Meth­oxy­phen­yl)hydrazinyl­idene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title mol­ecule, C12H13N5O2S, a bifurcated intra­molecular N—H⋯O(O) hydrogen bond forms two S(6) ring motifs. The benzene ring forms a dihedral angle of 14.36 (11)° with the pyrazole ring. In the crystal, pairs of N—H⋯S hydrogen bonds form centrosymmetric dimers, generating R 2 2(8) ring motifs, which stack along the b axis.
doi:10.1107/S1600536811037883
PMCID: PMC3201502  PMID: 22065021
24.  (E)-4-{[(3-Propyl-5-sulfanyl­idene-4,5-dihydro-1H-1,2,4-triazol-4-yl)imino]­meth­yl}-3-(p-tol­yl)-1,2,3-oxadiazol-3-ium-5-olate 
The title compound, C15H16N6O2S, exists in a trans configuration with respect to the acyclic N=C bond. The 1,2,3-oxadiazol-3-ium ring makes dihedral angles of 10.59 (8) and 73.94 (8)°, respectively, with the 1,2,4-triazole and benzene rings. The mol­ecular structure is stabilized by an intra­molecular C—H⋯S hydrogen bond, which generates an S(6) ring motif. In the crystal, mol­ecules are linked into inversion dimers by pairs of inter­molecular N—H⋯S hydrogen bonds, generating eight-membered R 2 2(8) ring motifs. The dimers are further connected by C—H⋯O hydrogen bonds, forming a sheet parallel to the bc plane. The ethyl group is disordered over two sets of sites with occupancies of 0.744 (7) and 0.256 (7).
doi:10.1107/S1600536811037287
PMCID: PMC3201362  PMID: 22065521
25.  4-[2-(4-Chloro­phen­yl)hydrazinyl­idene]-3-methyl-1H-pyrazol-5(4H)-one 
In the title compound, C10H9ClN4O, the pyrazole ring [maximum deviation = 0.014 (2) Å] forms a dihedral angle of 7.06 (14)° with the chloro­benzene ring. The mol­ecular conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of C—H⋯O hydrogen bonds generate R 2 2(16) ring motifs. The dimers are further connected by N—H⋯N hydrogen bonds, thereby forming layers lying parallel to the bc plane.
doi:10.1107/S1600536811037020
PMCID: PMC3201479  PMID: 22058782

Results 1-25 (61)