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1.  Crystal structure of (E)-2-[(4-hy­droxy­benzyl­idene)aza­nium­yl]benzoate 
The title Schiff base, C14H11NO3, crystallizes as a zwitterion (i.e. proton transfer from the carb­oxy­lic acid group to the imine N atom). The dihedral angle between the aromatic rings is 19.59 (6)° and an intra­molecular N—H⋯O hydrogen bond closes an S(6) ring. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R 2 4(24) loops. The dimers are linked by C—H⋯O inter­actions, generating (211) sheets.
doi:10.1107/S1600536814018273
PMCID: PMC4186171  PMID: 25309195
crystal structure; Schiff bases; aza­nium–carboxyl­ate zwitterion; hydrogen bonding
2.  Ethyl 6-(4-cyclo­propyl-1H-1,2,3-triazol-1-yl)pyridine-3-carboxyl­ate 
In the title compound, C13H14N4O2, which has approximate mirror symmetry, the dihedral angles between the triazole ring and the cyclo­propane and pyridine rings are 87.1 (2) and 7.60 (9)°, respectively. In the crystal, inversion dimers linked by pairs of both C—H⋯N and C—H⋯O inter­actions generate R 2 2(6) and R 2 2(18) loops, respectively. Further C—H⋯N inter­actions form R 2 2(10) loops and link the dimers into [110] chains.
doi:10.1107/S1600536813034673
PMCID: PMC3998301  PMID: 24764862
3.  Ethyl 2-[1-(3-methyl­but­yl)-4-phenyl-1H-1,2,3-triazol-5-yl]-2-oxo­acetate 
In the title compound, C17H21N3O3, the non-planar (r.m.s. deviation = 0.212 Å) ethyl (oxo)acetate group is oriented towards the phenyl substituent. The triazole and benzene rings are twisted with respect to each other, making a dihedral angle of 41.69 (6)°. In the crystal, mol­ecules are arranged into centrosymmetric R 2 2(10) dimers via pairs of C—H⋯O inter­actions involving the ethyl (oxo)acetate groups. In addition, the triazole rings show π–π stacking inter­actions, with their centroids at a distance of 3.745 (2) Å.
doi:10.1107/S1600536813030420
PMCID: PMC3885041  PMID: 24454217
4.  N′-[(E)-3-Bromo­benzyl­idene]pyrazine-2-carbohydrazide 
In the title compound, C12H9BrN4O, the dihedral angle between the aromatic rings is 12.16 (12)°. An intra­molecular N—H⋯N hydrogen bond closes an S(5) ring. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into C(6) chains propagating in [010]. Very weak aromatic π–π stacking [centroid–centroid separations = 3.9189 (15) and 3.9357 (15) Å] is also observed.
doi:10.1107/S1600536813027426
PMCID: PMC3884304  PMID: 24454080
5.  N′-[(E)-1-(2-Hy­droxy­phen­yl)ethyl­idene]pyrazine-2-carbohydrazide 
The title compound, C13H12N4O2, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. Mol­ecule B is planar to within 0.044 (3) Å for all non-H atoms, while mol­ecule A is slightly twisted, with a dihedral angle of 6.29 (4)° between the mean planes of the pyrazine-2-carbohydrazide and 1-(2-hy­droxy­phen­yl)ethanone moieties (r.m.s. deviations = 0.0348 and 0.0428 Å, respectively). S(5) and S(6) ring motifs are formed in both mol­ecules due to the presence of intra­molecular O—H⋯N and N—H⋯N hydrogen bonds. In the crystal, mol­ecules A and B are linked by a C—H⋯O hydrogen bond. They stack along the a-axis direction, forming columns with π–π inter­actions involving inversion-related pyrazine and benzene rings [centroid–centroid distances = 3.5489 (13)–3.8513 (16) Å].
doi:10.1107/S1600536813022137
PMCID: PMC3884444  PMID: 24427054
6.  2-(3-Chloro­benzo­yl)-3-(3,4-di­chloro­phen­yl)-1-(4-ferrocenylphen­yl)guanidine 
In the title compound, [Fe(C5H5)(C25H17Cl3N3O)], the isolated cyclo­penta­dienyl (Cp) ring is disordered over two set of sites in a 0.577 (8):0.423 (8) ratio. The dihedral angle between the other Cp ring and its attached benzene ring is 13.6 (3)°, and that between the benzene ring and the guanidine group is 64.8 (2)°. One of the N—H groups forms both an intra- and an inter­molecular N—H⋯O hydrogen bond; the other N—H group does not form any hydrogen bonds. In the crystal, pairs of the inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.
doi:10.1107/S1600536813021892
PMCID: PMC3884485  PMID: 24426986
7.  N′-[(E)-4-Bromo­benzyl­idene]pyrazine-2-carbohydrazide 
In the title compound, C12H9BrN4O, the N′-methyl­idene­pyrazine-2-carbohydrazide and 4-bromobenzene groups are oriented at a dihedral angle of 10.57 (7)°. The hydrazide N—H group is involved in intra­molecular N—H⋯N inter­action, which generates an S(5) motif. A short C—H⋯O inter­action is formed between the methyl­idene H atom and the carbonyl O atom. It connects mol­ecules into chains extending along [100]. In addition, mol­ecules are arranged into stacks extending along [010] via π–π inter­actions between pyrazine and benzene rings, with centroid–centroid distances of 3.837 (2) and 3.860 (2) Å.
doi:10.1107/S1600536813016917
PMCID: PMC3770406  PMID: 24046691
8.  (O-Methyl di­thio­carbonato-κS)tri­phenyl­tin(IV) 
In the title compound, [Sn(C6H5)3(C2H3OS2)], the SnIV atom adopts a distorted SnC3S tetra­hedral coordination geometry. A short Sn⋯O contact [2.988 (4) Å] is also present. The phenyl rings are each disordered over two sets of sites with an occupancy ratio of 0.550 (8):0.450 (8). The crystal studied was found to be a racemic twin with a twin component ratio of 0.57 (18):0.43 (18).
doi:10.1107/S1600536813012300
PMCID: PMC3684880  PMID: 23794982
9.  6-[(2,4-Di­methyl­anilino)methyl­idene]-2-hy­droxy­cyclo­hexa-2,4-dienone 
In the title compound, C15H15NO2, the dihedral angle between the aromatic rings is 5.86 (6)°, and an intra­molecular N—H⋯O hydrogen bond generates an S(6) motif, which helps to stabilize the enamine–keto tautomer. An intra­molecular O—H⋯O hydrogen bond also occurs. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R 2 2(10) loops. A C—H⋯O inter­action links the dimers into [010] chains and aromatic π–π stacking [centroid–centroid separation = 3.6131 (9) Å] also occurs.
doi:10.1107/S1600536813012233
PMCID: PMC3685031  PMID: 23795050
10.  4,4,6a,6b,11,12,14b-Heptamethyl-16-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,14a,14b-octa­deca­hydro-12b,8a-(epoxy­methano)­picen-3-yl acetate 
The title compound, C32H48O4, which was extracted from the bark of Rhododendron arboreum, consists of five fused rings to which an acetate and seven methyl groups are attached. The A, D and E rings adopt chair conformations, the B ring is in a distorted chair and the C ring is in a half-chair conformation. The five-membered ring formed by the lactone group, which bridges from the A/B to the B/C ring junctions, is an approximate envelope with the C atom of the methyne group as the flap [displacement from the other four atoms = 0.753 (2) Å]. There are no identified directional inter­actions in the crystal structure.
doi:10.1107/S1600536813007253
PMCID: PMC3629621  PMID: 23634108
11.  3-Chloro-4-[2-(4-chloro­benzyl­idene)hydrazinyl­idene]-1-methyl-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione 
In the title compound, C16H13Cl2N3O2S, the dihedral angle between the aromatic rings is 6.62 (2)° and the C=N—N=C torsion angle is 176.2 (4)°. The thia­zine ring shows an envelope conformation, with the S atom displaced by 0.633 (6) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.037 Å). The Cl atom is an an axial conformation and is displaced by 2.015 (6) Å from the thia­zine ring plane. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, generating a three-dimensional network. Very weak aromatic π–π stacking inter­actions [centroid–centroid separations = 3.928 (2) Å] are also observed.
doi:10.1107/S1600536813004443
PMCID: PMC3588526  PMID: 23476596
12.  Methyl 2,4-dihy­droxy-5-(2-methyl­propanamido)­benzoate 
In the title compound, C12H15NO5, the dihedral angle between the benzene ring and the C atoms of the terminal isopropyl group is 83.48 (16)°. Intra­molecular N—H⋯O and O—H⋯O hydrogen bonds generate S(5) and S(6) rings, respectively. In the crystal, mol­ecules are linked by O—H⋯O hydrogen bonds, generating C(7) chains propagating in [001]. Weak aromatic π–π stacking [centroid–centroid separation = 3.604 (3) Å] is also observed.
doi:10.1107/S1600536813000457
PMCID: PMC3569756  PMID: 23424502
13.  1-Ethyl-4-{2-[1-(4-methyl­phen­yl)ethyl­idene]hydrazinyl­idene}-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione 
In the title compound, C19H21N3O2S, the dihedral angle between the aromatic rings is 6.7 (2)° and the C=N—N=C torsion angle is 178.0 (2)°. The conformation of the thia­zine ring is an envelope, with the S atom displaced by 0.802 (2) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.022 Å). In the crystal, mol­ecules are linked by C—H⋯O inter­actions, generating C(5) chains propagating in [010]. A weak C—H⋯π inter­action is also observed.
doi:10.1107/S1600536813000202
PMCID: PMC3569261  PMID: 23424484
14.  Methyl 2,4-dihy­droxy-5-(4-nitro­benzamido)­benzoate 
In the title compound, C15H12N2O7, the dihedral angle between the aromatic rings is 4.58 (13)° and the nitro group is rotated from its attached ring by 18.07 (17)°. Intra­molecular N—H⋯O and O—H⋯O hydrogen bonds generate S(5) and S(6) rings, respectively. In the crystal, mol­ecules are linked by O—H⋯O hydrogen bonds, generating [001] C(7) chains. The chains are linked by C—H⋯O inter­actions, forming a three-dimensional network, which incorporates R 2 2(7) and R 2 2(10) loops.
doi:10.1107/S160053681300024X
PMCID: PMC3569267  PMID: 23424490
15.  6-Bromo-1-methyl-4-[2-(1-phenyl­ethyl­idene)hydrazinyl­idene]-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione 
In the title compound, C17H16BrN3O2S, the dihedral angle between the aromatic rings is 1.24 (15)° and the C=N—N=C torsion angle is 167.7 (3)°. The conformation of the thia­zine ring is an envelope, with the S atom displaced by 0.805 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.027 Å). In the crystal, C—H⋯O inter­actions link the mol­ecules into C(10) [010] chains. A weak C—H⋯π inter­action is also observed.
doi:10.1107/S1600536812051380
PMCID: PMC3569229  PMID: 23424452
16.  3-Chloro-1-methyl-4-[2-(3-phenyl­allyl­idene)hydrazinyl­idene]-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione 
In the title compound, C18H16ClN3O2S, the dihedral angle between the aromatic rings is 4.81 (2)° and the alkyl chain takes on an extended conformation [N—C—C—C = 179.2 (4)°]. The conformation of the thia­zine ring is an envelope, with the S atom displaced by −0.805 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.046 Å). The Cl atom is an axial conformation and is displaced by 1.761 (4) Å from the thia­zine ring plane. In the crystal, inversion dimers linked by pairs of C—H⋯O inter­actions generate R 2 2(20) loops and further C—H⋯O hydrogen bonds link the dimers into (001) sheets. Weak aromatic π–π stacking inter­actions [centroid–centroid separations = 3.870 (3) and 3.883 (3) Å] are also observed.
doi:10.1107/S1600536812051513
PMCID: PMC3569230  PMID: 23424453
17.  4-Bromo-2-{(E)-[(3,4-dimethyl­phen­yl)imino]­meth­yl}phenol 
In the title compound, C15H14BrNO, the dihedral angle between the aromatic rings is 4.10 (11)° and the mol­ecule is close to planar (r.m.s. deviation for the non-H atoms = 0.053 Å). An intra­molecular O—H⋯N hydrogen bond closes an S(6) ring. In the crystal, very weak C—H⋯π inter­actions are observed.
doi:10.1107/S1600536812035635
PMCID: PMC3435742  PMID: 22969613
18.  (2Z)-N-(2-Chloro­benz­yl)-2-(2-oxo-2,3-dihydro-1H-indol-3-yl­idene)hydrazinecarbothio­amide 
In the title compound, C16H13ClN4OS, the isatin ring system is oriented at dihedral angles of 10.60 (7) and 72.60 (3)° with respect to the thio­semicarbazide and 2-chloro­benzyl groups, respectively. The near planarity of the isatin and thio­semicarbazide groups [r.m.s. deviations of 0.0420 and 0.0163 Å, respectively] is reinforced by intra­molecular N—H⋯O and N—H⋯N hydrogen bonds, which generate S(6) and S(5) rings, respectively. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R 2 2(8) loops. Aromatic π–π stacking inter­actions between the centroids of heterocyclic five-membered and benzene rings [distance = 3.6866 (11) Å] are also observed.
doi:10.1107/S1600536812035076
PMCID: PMC3435743  PMID: 22969614
19.  N-(2,4-Dichloro­phen­yl)-1,3-thia­zol-2-amine 
In the title mol­ecule, C9H6Cl2N2S, the mean planes of the benzene and thia­zole rings make a dihedral angle of 54.18 (8)°. In the crystal, mol­ecules are joined into dimers with an R 2 2(8) ring motif by pairs of N—H⋯N hydrogen bonds. These dimers are linked by C—H⋯Cl inter­actions into layers parallel to (011). The thia­zole rings form columns along the c-axis direction, with a centroid–centroid separation of 3.8581 (9) Å, indicating π–π inter­actions. An intra­molecular C—H⋯S contact also occurs.
doi:10.1107/S1600536812035301
PMCID: PMC3435722  PMID: 22969593
20.  2-[(E)-({4-[(4,6-Dimethyl­pyrimidin-2-yl)sulfamo­yl]phen­yl}iminio)meth­yl]-6-hy­droxy­phenolate 
The title compound, C19H18N4O4S, exists as a zwitterion in the solid state, with nominal proton transfer from a phenol group to the imine N atom. The 2,3-dihy­droxy­benzaldehyde fragment is oriented at a dihedral angle of 35.51 (11)° to the adajacent aniline group and makes a dihedral angle of 76.99 (6)° with the 4,6-dimethyl­pyrimidin-2-amine group. Intra­molecular O—H⋯O and N—H⋯O hydrogen bonds close S(5) and S(6) rings, respectively; the same O atom accepts both bonds. In the crystal, polymeric chains along [001] are formed from mol­ecules joined end-to-end by N—H⋯O and O—H⋯N hydrogen bonds; these feature R 2 3(6) loops. The polymeric chains are linked by C—H⋯O inter­actions and there are π–π inter­actions between the pyrimidine rings with a centroid–centroid distance of 3.446 (2) Å.
doi:10.1107/S1600536812034757
PMCID: PMC3435708  PMID: 22969579
21.  5-(5-Bromo-2-meth­oxy­phen­yl)-2-fluoro­pyridine 
In the title compound, C12H9BrFNO, the dihedral angle between the aromatic rings is 51.39 (5)°; the C atom of the meth­oxy group is close to being coplanar with its attached ring (r.m.s. deviation = 0.0172 Å] and is oriented away from the pyridine ring. In the crystal, mol­ecules inter­act by van der Waals forces.
doi:10.1107/S1600536812034435
PMCID: PMC3435681  PMID: 22969552
22.  2-(6-Meth­oxy­naphthalen-2-yl)-1-(morpholin-4-yl)propan-1-one 
In the title compound, C18H21NO3, the naphthalene group and the basal plane of the morpholine ring (r.m.s. deviations = 0.0177 and 0.0069 Å, respectively) are oriented at a dihedral angle of 44.0 (2)°. In the crystal, mol­ecules are linked by C—H⋯π inter­actions.
doi:10.1107/S1600536812034083
PMCID: PMC3435663  PMID: 22969536
23.  2-(4-Isobutyl­phen­yl)-1-(morpholin-4-yl)propan-1-one 
In the title compound, C17H25NO2, the morpholine ring adopts a chair conformation. The benzene ring makes a dihedral angle of 39.81 (13)° with the basal plane of the morpholine group.
doi:10.1107/S1600536812033442
PMCID: PMC3435664  PMID: 22969537
24.  5-Hy­droxy-2-{(E)-[(3-nitro­phen­yl)iminio]meth­yl}phenolate 
The title compound, C13H10N2O4, crystallized as the zwitterionic tautomer. As a result, the phenolate C—O− bond [1.296 (2) Å] is shorter than a normal Csp 2—O(H) bond, and the azomethine C=N bond [1.314 (2) Å] is longer than a normal C=N double bond. The mol­ecule is nearly planar, the mean plane of the nitro-substituted benzene ring forming dihedral angles of 9.83 (7) and 8.45 (9)° with the other benzene ring and with the nitro group, respectively. The mol­ecular conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond. In the crystal, strong O—H⋯O hydrogen bonds link the mol­ecules into double-stranded chains along the b-axis direction. Within the chains there are π–π interactions involving the benzene rings of adjacent molecules [centroid–centroid distance = 3.669 (1) Å]. The chains are linked via C—H⋯O hydrogen bonds, forming R 2 1(6), R 2 1(7) and R 2 2(10) ring motifs.
doi:10.1107/S1600536812033740
PMCID: PMC3435650  PMID: 22969523
25.  2-[(E)-N-(Adamantan-1-yl)carbox­imidoyl]-6-eth­oxy­phenol 
In the title compound, C19H25NO2, the 3-eth­oxy-2-hy­droxy­benzaldehyde group is almost planar (r.m.s. deviation = 0.029 Å). An intra­molecular O—H⋯N hydrogen bond generates an S(6) ring. There are no inter­molecular hydrogen bonds.
doi:10.1107/S1600536812033594
PMCID: PMC3415026  PMID: 22905013

Results 1-25 (315)