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1.  N-Phenyl­morpholine-4-carboxamide 
In the title compound, C11H14N2O2, the urea-type NC=ON moiety [planar to within 0.0002 (13) Å] is inclined to the phenyl ring by 42.88 (8) Å, and the morpholine ring has a chair conformation. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into infinite chains in [001].
PMCID: PMC3050126  PMID: 21522724
2.  3-[4-(Dimethyl­amino)­phen­yl]-1-(4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octa­hydro­naphthalen-2-yl)prop-2-en-1-one 
The title compound, C23H31NO, was semisynthesized from isocostic acid, isolated from the aerial part of Inula Viscosa­ (L) Aiton [or Dittrichia Viscosa­ (L) Greuter]. The cyclo­hexene ring has a half-chair conformation, whereas the cyclo­hexane ring displays a chair conformation. The dihedral angle between the latter ring and its substituent is 83.6 (7)°.
PMCID: PMC3050138  PMID: 21522737
3.  Chloridobis(1,10-phenanthroline)zinc(II) tetra­chlorido(1,10-phenan­throline)bis­muthate(III) monohydrate 
In the crystal structure of the title monohydrate salt, [ZnCl(C12H8N2)2][BiCl4(C12H8N2)]·H2O, the ionic components are linked into three-dimensional supra­molecular channels by five pairs of C—H⋯Cl hydrogen bonds and π–π stacking inter­actions with an inter­planar distance of 3.643 (2) Å. The solvent water mol­ecules are lodged in the channels.
PMCID: PMC3050139  PMID: 21522522
4.  2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)-N′-(3-meth­oxy­benzyl­idene)aceto­hydrazide dimethyl­formamide hemisolvate 
In the title compound, C21H21N5O4S·0.5C3H7NO, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by −0.451 (5) and 0.233 (5) Å, respectively, from the plane formed by the remaining ring atoms. The asymmetric unit contains a disordered half-mol­ecule of solvent lying close to inversion centers. The crystal structure is stabilized by weak inter­molecular N—H⋯O and C—H⋯O inter­actions.
PMCID: PMC3050140  PMID: 21522716
5.  N-(4-Methyl­phen­yl)succinamic acid 
In the title compound, C11H13NO3, the conformations of the N—H and C=O bonds in the amide segment are anti to each other. Further, the conformations of the amide and carbonyl O atoms of the acid segment are also anti to the adjacent –CH2 groups. The C=O and O—H bonds of the acid group are syn to each other. In the crystal, mol­ecules are packed into infinite chains along the b axis through inter­molecular N—H⋯O and O—H⋯O hydrogen bonds.
PMCID: PMC3050143  PMID: 21522726
6.  Diaqua­bis­(5-carb­oxy-2-propyl-1H-imidazole-4-carboxyl­ato-κ2 N 3,O 4)cobalt(II) 3.5-hydrate 
In the title complex, [Co(C8H9N2O4)2(H2O)2]·3.5H2O, the CoII cation is six-coordinated by two H2pimda− ligands (H3pimda is 2-propyl-1H-imidazole-4,5-carboxylic acid) and two water mol­ecules in a distorted octa­hedral environment. The crystal structures features a three-dimensional network stabilized by extensive O—H⋯O and N—H⋯O hydrogen bonds. The propyl groups of the ligands are disordered over two sets of sites with refined occupancies of 0.673 (8):0.327 (8) and 0.621 (17):0.379 (17). One of the water mol­ecules is located on a site with half-occupancy.
PMCID: PMC3050148  PMID: 21522520
7.  5-[(E)-2-Fluoro­benzyl­idene]-8-(2-fluoro­phen­yl)-2-hy­droxy-10-methyl-3,10-di­aza­hexa­cyclo­[,7.02,11.07,11.016,20]henicosa-1(20),12,14,16,18-pentaen-6-one 
In the title compound, C33H26F2N2O2, the piperidone ring adopts a half-chair conformation and the pyrrolidine rings adopt half-chair and envelope conformations. The two benzene rings make dihedral angles of 29.58 (5) and 76.33 (5)° with the mean plane of the 1,2-dihydro­acenaphthyl­ene unit. An intra­molecular O—H⋯N hydrogen bond helps to stabilize the mol­ecular structure. In the crystal, inter­molecular C—H⋯F hydrogen bonds link the mol­ecules into [010] chains. Weak C—H⋯π inter­actions are also observed.
PMCID: PMC3050149  PMID: 21522712
8.  3-Bromo­propyl 2-(2-chloro­phen­yl)-2-(4,5,6,7-tetra­hydro­thieno[3,2-c]pyridin-5-yl)acetate 
In the crystal structure of the title compound, C18H19BrClNO2S, weak C—H⋯O inter­actions help to establish the packing.
PMCID: PMC3050151  PMID: 21522720
9.  (5-Hy­droxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)(pyridin-4-yl)methanone monohydrate 
In the title compound, C16H15N3O2·H2O, the mean plane of the approximately planar pyrazole ring [maximum deviation = 0.0474 (18) Å] makes dihedral angles of 86.32 (11) and 45.04 (10)° with the phenyl and pyridine rings, respectively. The dihedral angle between the phenyl and pyridine rings is 69.62 (11)°. In the crystal, inter­molecular O—H⋯O and O—H⋯N hydrogen bonds connect the components into chains along [010]. The crystal structure is further stabilized by π–π stacking inter­actions with centroid–centroid distances of 3.7730 (12) Å.
PMCID: PMC3050153  PMID: 21522709
10.  4-({4-[Bis(2-cyano­eth­yl)amino]­phen­yl}diazen­yl)benzene­sulfonamide 
In the title compound, C18H16N6O2S, which belongs to the family of azo dyes, the dihedral angle between the benzene rings is 26.16 (7)°. In the crystal, mol­ecules are joined by N—H⋯N and C—H⋯N hydrogen bonds into double chains parallel to the a axis.
PMCID: PMC3050157  PMID: 21522731
11.  2,2′-Bis(meth­oxy­meth­oxy)-3,3′-diphenyl-1,1′-binaphthalene 
The asymmetric unit of the title compound, C36H30O4, contains two crystallographically independent mol­ecules of similar geometry. In both mol­ecules, the meth­oxy­meth­oxy groups are disordered over two positions with refined site occupancies of 0.613 (3):0.387 (3) and 0.589 (4):0.411 (4). The dihedral angles between the naphthalene planes within the same mol­ecule are 71.72 (7) and 71.73 (8)°. In the crystal, neighbouring mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds, forming double chains parallel to the c axis.
PMCID: PMC3050160  PMID: 21522721
12.  {1,1′-[Butane-1,4-diylbis(nitrilo­methyl­idyne)]di-2-naphtho­lato}copper(II) ethanol monosolvate 
The asymmetric unit of the title compound, [Cu(C26H22N2O2)]·C2H5OH, comprises a Schiff base complex and an ethanol mol­ecule of crystallization. The CuII atom shows a distorted square-planar geometry. The dihedral angle between the two aromatic rings is 48.16 (13)°. The crystal structure is stabilized by inter­molecular O—H⋯O and C—H⋯O hydrogen bonds and inter­molecular π–π inter­actions with centroid–centroid distances in the range 3.485 (2)–3.845 (3) Å.
PMCID: PMC3050176  PMID: 21522539
13.  Methyl 6-dimethyl­amino-4-hy­droxy-2-naphtho­ate 
In the title compound, C14H15NO3, the ester group is oriented so that the carbonyl group points in the opposite direction to the hy­droxy group. The mol­ecule as a whole is almost planar (the r.m.s. deviation of the non-H atoms is 0.0268 Å). In the crystal, mol­ecules are linked by inter­molecular O—H⋯O hydrogen bonds into infinite chains that propagate parallel to the c axis.
PMCID: PMC3050177  PMID: 21522730
14.  2-Methyl-5-[(3-methyl-4-nitro­benz­yl)sulfan­yl]-1,3,4-thia­diazole 
The mol­ecule of the title thia­diazole derivative, C11H11N3O2S2, has a butterfly-like structure and the whole mol­ecule is disordered with a site-occupancy ratio of 0.629 (4):0.371 (4). The mol­ecule is disordered in such a way that the 3-methyl-4-nitro­phenyl units of the major and minor components are approximately related by 180° rotation around the C—N bond axis. The dihedral angle between the 1,3,4-thia­diazole and benzene rings is 70.8 (4)° in the major component and 74.9 (6)° in the minor component. In the crystal, mol­ecules are arranged into screw chains along the c axis. These chains are stacked along the b axis. Weak inter­molecular C—H⋯O and C—H⋯π inter­actions and a short C⋯O contact [3.005 (7) Å] are present.
PMCID: PMC3050181  PMID: 21522706
15.  Tetra­kis(μ-3-aza­niumylbenzoato)-κ3 O:O,O′;κ3 O,O′:O;κ4 O:O′-bis­[triaqua­chloridolanthanum(III)] tetra­chloride dihydrate 
The tiltle complex, [La2(C7H7NO2)4Cl2(H2O)6]Cl4·2H2O, is a centrosymmetric dimer formed by edge-sharing LaO5(H2O)3Cl polyhedra linked together by a carboxyl­ate ligand. The two LaIII metal ions are linked by two bidentate bridging carboxyl­ate groups with a κ2 O:O′ coordination mode and two bidentate chelating bridging carboxyl­ate groups with a κ3 O:O,O′ coordination mode. The coordination sphere of lanthanum, completed by a terminal chloride and three water mol­ecules, adopts a distorted tricapped trigonal–prismatic arrangement. N—H⋯Cl, N—H⋯O and O—Hwater⋯Cl hydrogen bonds, and slipped π–π inter­actions between parallel benzene rings [centroid–centroid distance of 3.647 (3) Å] are observed in the structure. These combine to stabilize a three-dimensional network.
PMCID: PMC3050182  PMID: 21522528
16.  tert-Butyl 4-(4-chloro­anilino)-6-methyl-2-oxocyclo­hex-3-ene­carboxyl­ate 
In the title compound, C18H22ClNO3, the dihedral angle between the benzene ring and the conjugated part of the enaminone ring is 55.19 (9)°. The ester substituent makes a dihedral angle of 81.0 (2)° with this latter moiety. The crystal structure features N—H⋯O and weak C—H⋯O inter­molecular inter­actions.
PMCID: PMC3050184  PMID: 21522723
17.  Redetermination of the salt hexa­methyl­ene­tetra­minium fumarate 
The crystal structure of the title compound [systematic name: 3,5,7-triaza-1-azoniatricyclo­[,7]decane (E)-3-carb­oxy­prop-2-enoate], C6H13N4 +·C4H3O4 −, had been determined previously by Bowes et al. [Acta Cryst. (2003), B59, 100–117]. Their structure contained an approximately 3:1 ratio of fumarate and succinate monoanions disordered over the same position. The succinate anion component forms a similar structural role to the fumarate anion and came about due to an impurity in the starting material, fumaric acid. In this work, the crystal structure of the pure salt is presented, which is identical, apart from the lack of disorder of the anions, to the previous structure. In the crystal, the ions assemble in the solid state, forming chains via N+—H⋯O− and O—H⋯O− hydrogen bonds, which are linked into a three-dimensional network by C—H⋯O inter­actions.
PMCID: PMC3050185  PMID: 21522714
18.  4-[(7-Fluoro­quinazolin-4-yl)­oxy]aniline 
In the mol­ecule of the title compound, C14H10FN3O, the bicyclic quinazoline system is effectively planar, with a mean deviation from planarity of 0.0140 (3) Å. The quinazoline heterocyclic system and the adjacent benzene ring make a dihedral angle of 85.73 (9)°. Two inter­molecular N—H⋯N hydrogen bonds contribute to the stability of the crystal structure. In addition, a weak π–π stacking inter­action [centroid–centroid distance = 3.902 (2) Å] is observed.
PMCID: PMC3050189  PMID: 21522728
19.  Bis(2,3,5,6-tetra-2-pyridyl­pyrazine-κ3 N 2,N 1,N 6)nickel(II) dithio­cyanate dihydrate 
In the title compound, [Ni(C24H16N6)2](NCS)2·2H2O, the central NiII ion is octahedrally coordinated by six N atoms of two tridentate 2,3,5,6-tetra-2-pyridyl­pyrazine ligands (tppz). Two thio­cyanate anions act as counter-ions and two water mol­ecules act as solvation agents. O—H⋯N hydrogen bonds are observed in the crystral structure.
PMCID: PMC3050193  PMID: 21522540
20.  Dicarbonyl­chlorido(phen­oxy­thio­carbonyl-κ2 C,S)bis­(triphenyl­phosphane-κP)molybdenum(II) 
In the title complex, [Mo(C7H5OS)Cl(C18H15P)2(CO)2], the geometry around the metal atom is a capped octa­hedron. The phen­oxy­thio­carbonyl ligand coordinates the MoII atom through the C and S atoms. A one-dimensional structure is formed by π–π inter­molecular inter­actions and a supra­molecular aggregation is determined by inter­molecular C—H⋯O, C—H⋯Cl, C—H⋯π(arene) hydrogen bonds and CO⋯π(arene) inter­actions [O⋯centroid distances = 3.485 (4) and 3.722 (3) Å].
PMCID: PMC3050204  PMID: 21522529
21.  Silver trimagnesium phosphate bis­(hydrogenphosphate), AgMg3(PO4)(HPO4)2, with an alluaudite-like structure 
The title compound, AgMg3(PO4)(HPO4)2, which has been synthesized by the hydro­thermal method, has an alluaudite-like structure which is formed by edge-sharing MgO6 octa­hedra (one of which has symmetry 2), resulting in chains linked together by phosphate groups and hydrogen bonds. The three-dimensional framework leads to two different channels along the c axis, one of which is occupied by Ag+ ions with a square-planar coordination. The Ag+ ions are disordered over two sites in a 0.89 (3):0.11 (3) ratio. The OH groups, which point into the other type of channel, are involved in strong O—H⋯O hydrogen bonds. The title compound is isotypic with the compounds AM 3H2(XO4)(HXO4)2 (A = Na or Ag, M = Mn, Co or Ni, and X = P or As) of the alluaudite structure type.
PMCID: PMC3050206  PMID: 21522513
22.  3-(Pyridin-3-yl)propionic acid 
In the crystal of the title compound, C8H9NO2, mol­ecules assemble to form C(8) chains along the b axis by N—H⋯O hydrogen bonds, supported by weaker C—H⋯O hydrogen bonded-inter­actions between adjacent chains.
PMCID: PMC3050208  PMID: 21522715
23.  Diaqua­bis­(2-oxo-2H-chromene-3-carboxyl­ato-κ2 O 2,O 3)cadmium 
In the title mononuclear cadmium complex, [Cd(C10H5O4)2(H2O)2], the CdII atom, located on a crystallographic inversion center, exhibits a slightly distorted octa­hedral geometry and is six-coordinated by two O atoms from water mol­ecules in the axial positions and four O atoms from two deprotonated coumarin-3-carb­oxy­lic acid ligands in the equatorial plane. Angles around the CdII atom vary between 81.00 (5) and 99.00 (0)°. The Cd—O bond lengths vary between 2.1961 (13) and 2.3360 (13) Å. O—H⋯O hydrogen bonds between the H atoms of coordinated water mol­ecules and the O atoms of carboxyl­ate groups link the complex mol­ecules into layers parallel to the ab plane.
PMCID: PMC3050216  PMID: 21522537
24.  4-Chloro-N-(2,3-dichloro­phen­yl)benzene­sulfonamide 
In the title compound, C12H8Cl3NO2S, the two aromatic rings are tilted relative to each other by 56.5 (1)°. The crystal structure features centrosymmetric dimers in which mol­ecules are linked by N—H⋯O hydrogen bonds.
PMCID: PMC3050220  PMID: 21522732
25.  Dichlorido{N′-[1-(2-pyridin-2-yl)ethyl­idene]acetohydrazide-κ2 N′,O}copper(II) 
In the title compound, [CuCl2(C9H11N3O)], the CuII atom is in a distorted square-pyramidal CuCl2N2O coordination geometry. The tridentate acetohydrazide ligand chelates in a meridional fashion. The chloride ligand in the axial position forms a long Cu—Cl distance of 2.4892 (9) Å. In contrast, the Cu—Cl distance from the equatorial chloride ligand is much shorter [2.2110 (7) Å]. Inter­molecular N—H⋯Cl and C—H⋯Cl hydrogen bonds link the complexes into a three-dimensional network.
PMCID: PMC3050222  PMID: 21522534

Results 1-25 (4124)