PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (20824)
 

Clipboard (0)
None
Journals
Year of Publication
1.  Ethyl 2,6-bis­(4-chloro­phen­yl)-4-(4-methyl­anilino)-1-(4-methyl­phen­yl)-1,2,5,6-tetra­hydro­pyridine-3-carboxyl­ate 
In the title mol­ecule, C34H32Cl2N2O2, the tetra­hydro­pyridine ring adopts a distorted boat conformation and both 4-chloro­phenyl substituents are in axial positions. An intra­molecular N—H⋯O hydrogen bond is formed by the amino group and carbonyl O atom. In the crystal, weak C—H⋯Cl inter­actions link the mol­ecules into chains along [010].
doi:10.1107/S1600536813005126
PMCID: PMC3588410  PMID: 23476622
2.  1β,15α-Dihy­droxy-16α,17-ep­oxy­pregn-4-ene-3,20-dione 
The title mol­ecule, C21H28O5, is composed of three six-membered rings (A/B/C) and a five-membered ring (D). Ring A adopts a 1α-sofa conformation, while rings B and C adopt chair conformations. Cyclo­pentane ring D adopts a 14α-envelope conformation. In the crystal, O—H⋯O hydrogen bonds lead to the formation of ribbons running along the a axis. The structure is further consolidated by C—H⋯O inter­actions, which link the molecules head-to-tail into ribbons along the a axis.
doi:10.1107/S1600536813005023
PMCID: PMC3588417  PMID: 23476615
3.  2-(2,5-Dimethyl­phen­oxy)ethanol 
There are two independent mol­ecules in the asymmetric unit of the title phen­oxy­ethanol derivative, C10H14O2, Each molecule has an approximately planar structure except for the hy­droxy groups (r.m.s. deviations = 0.0281 and 0.0144 Å). The ethyl­enedi­oxy groups have a gauche conformation. In the crystal, the mol­ecules form O—H⋯O hydrogen-bonded chains along the a axis.
doi:10.1107/S1600536813005187
PMCID: PMC3588424  PMID: 23476623
4.  2-(4-Acetamido­phen­oxy)-2-methyl­propanoic acid 
In the title compound, C12H15NO4, the dihedral angle between the acetamide group and the ring is 29.6 (2)(su?)°. In the crystal mol­ecules are linked through N—H⋯O and O—H⋯O hydrogen bonds, thereby forming corrugated sheets propagating in the ac plane. These sheets are composed of R 4 4(28) graph-set motifs.
doi:10.1107/S1600536813004856
PMCID: PMC3588439  PMID: 23476612
5.  N-(4-Bromo­phen­yl)acetamide: a new polymorph 
A new polymorph of the title compound, C8H8BrNO, has been determined at 173 K in the space group P21/c. The previous room-temperature structure was reported to crystallize in the ortho­rhom­bic space group Pna21 [Andreetti et al. (1968 ▶). Acta Cryst. B24, 1195–1198]. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds forming chains along [010]. Weak C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813005448
PMCID: PMC3588444  PMID: 23476627
6.  Methyl 3′,5′-dimeth­oxy­biphenyl-4-carboxyl­ate 
In the title compound, C16H16O4, the dihedral angle between the benzene rings is 28.9 (2)°. In the crystal, mol­ecules are packed in layers parallel to the b axis in which they are connected via weak inter­molecular C—H⋯O contacts. Face-to-face π–π inter­actions also exist between the benzene rings of adjacent mol­ecules, with centroid–centroid and plane-to-plane shift distances of 3.8597 (14) and 1.843 (2) Å, respectively.
doi:10.1107/S1600536813005333
PMCID: PMC3588445  PMID: 23476626
7.  Diaqua­bis­(2-chloro­benzoato-κO)bis­(nicotinamide-κN 1)cobalt(II) 
In the title complex, [Co(C7H4ClO2)2(C6H6N2O)2(H2O)2], the CoII cation is located on an inversion center and is coord­inated by two 2-chloro­benzoate anions, two nicotin­amide (NA) ligands and two water mol­ecules. The four O atoms in the equatorial plane around the CoII cation form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two pyridine N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl­ate group and the adjacent benzene ring is 29.7 (4)°, while the pyridine and benzene rings are oriented at a dihedral angle of 83.17 (15)°. Intra­molecular O—H⋯O hydrogen bonding occurs between the carboxyl­ate group and coordinating water mol­ecule. In the crystal, inter­molecular N—H⋯O, O—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536813004984
PMCID: PMC3588457  PMID: 23476513
8.  {2,7-Dimeth­oxy-8-[4-(propan-2-yl­oxy)benzo­yl]naphthalen-1-yl}[4-(propan-2-yl­oxy)phen­yl]methanone 
The title compound, C32H32O6, crystallized with two independent molecules in the asymmetric unit. Each molecule has essentially the same feature of non-coplanar aromatic rings whereby the two 4-isopropoxybenzoyl groups are twisted in a perpendicular manner to the naphthalene ring and oriented in the same direction (syn-orientation). The benzene rings of the aroyl groups make dihedral angles of 16.13 (7) and 25.31 (7)° in the two molecules. These benzene rings make dihedral angles of 88.38 (8) and 75.32 (7)° with the naphthalene ring system in one molecule, and 89.71 (7) and 82.11 (7)° in the other. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds, forming a three-dimensional network. In one independent molecule, the 2-propyl groups of both isoprop­oxy groups are disordered over two positions with site occupancies of 0.512 (3) and 0.488 (3).
doi:10.1107/S1600536813004959
PMCID: PMC3588464  PMID: 23476613
9.  Diaqua­bis­(1H-imidazole-4-carboxyl­ato-κ2 N 3,O 4)manganese(II) 
In the title compound, [Mn(C4H3N2O2)2(H2O)2], the MnII ion is located on a twofold rotation axis and displays a distorted octa­hedral coordination environment, defined by two N,O-bidentate 1H-imidazole-4-carboxyl­ate ligands in the equatorial plane and two water mol­ecules in axial positions. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular network. π–π stacking inter­actions between the imidazole rings [centroid–centroid distances = 3.5188 (15) and 3.6687 (15) Å] further stabilize the structure.
doi:10.1107/S1600536813004091
PMCID: PMC3588475  PMID: 23476512
10.  (3,5-Dimethyl-1H-pyrazol-1-yl){3-[(3,5-dimethyl-1H-pyrazol-1-yl)carbon­yl]-5-methyl­indolizin-1-yl}methanone 
There are two independent mol­ecules in the asymmetric unit of the title compound, C21H21N5O2. In each mol­ecule, the indolizine ring system is essentially planar, with r.m.s. deviations of 0.030 and 0.028 Å. The dihedral angles between the indolizine ring system and the pyrazole rings are 54.7 (3) and 8.6 (3)° in one mol­ecule and 54.4 (3) and 6.6 (3)° in the other. In the crystal, weak C—H⋯O and C—H⋯N hydrogen bonds link mol­ecules, forming a two-dimensional network parallel to (100).
doi:10.1107/S1600536813005060
PMCID: PMC3588476  PMID: 23476618
11.  N,N-Bis(4-nitro­phen­yl)acetamide 
In the title compound, C14H11N3O5, the dihedral angles between the amide group (r.m.s. deviation = 0.0429 Å) and the two benzene rings are 39.66 (6) and 63.04 (7)°. The dihedral angle between the benzene rings is 86.04 (7)°. The benzene rings form dihedral angles of 4.42 (5) and 8.91 (5)° with the adjacent nitro groups. In the crystal, mol­ecules are linked via a pair of C—H⋯O hydrogen bonds, forming inversion dimers, which are linked via a second pair of C—H⋯O hydrogen bonds, forming chains propagating along [100].
doi:10.1107/S1600536813005175
PMCID: PMC3588481  PMID: 23476624
12.  1-tert-Butyl 2-ethyl 5-chloro-3-(2-furo­yl)-1H-indole-1,2-dicarboxyl­ate 
In the title compound, C21H20ClNO6, the furan moiety is located above the mean plane of the indole ring and displays rotational disorder (i.e. rotation through 180°); the site occupancy of the major component is 0.809 (6). In the crystal, C—H⋯O inter­actions link the mol­ecules into chains which run parallel to the b axis.
doi:10.1107/S1600536813005059
PMCID: PMC3588483  PMID: 23476614
13.  Di-μ2-chlorido-bis­[chlorido(η5-2,3,4,5-tetra­methyl-1-propyl­cyclo­penta­dien­yl)iridium(III)] 
The asymmetric unit of the title complex, [Ir2Cl4(C12H19)2], a versatile starting material for the preparation of uniquely substituted penta­alkyl­cyclo­penta­dien­yl–iridium complexes, consists of an iridium(III) atom, a substituted cyclo­penta­dienyl ligand and two chlorine ligands. The full dimer is generated by an inversion center. In the dimer, the two IrIII atoms and two bridging Cl atoms form a perfectly planar ring. The two IrIII atoms and the two terminal Cl atoms also form a rigorous plane that is orthogonal [89.48 (3)°] to the Ir2Cl2 ring. The plane of the cyclo­penta­dienyl ligand forms a dihedral angle of 54.06 (7)° with respect to the Ir2Cl2 ring.
doi:10.1107/S1600536813005072
PMCID: PMC3588487  PMID: 23476515
14.  3,4-Diamino­benzonitrile 
The non-H atoms in the structure of the title mol­ecule, C7H7N3, are almost coplanar (r.m.s. deviation = 0.018 Å). The two amine groups each donate two and accept one weak N—H⋯N hydrogen bonds. N—H⋯N hydrogen bonding between the amine and nitrile groups results in chains parallel to [101] in the crystal structure. The chains are cross-linked by N—H⋯N hydrogen bonds between amine groups, giving rise to an infinite three-dimensional network.
doi:10.1107/S1600536813005151
PMCID: PMC3588496  PMID: 23476620
15.  N-[(1E)-5-(3-Chloro­phen­yl)-3-methyl­cyclo­hex-2-en-1-yl­idene]hydroxyl­amine 
The whole of the title mol­ecule, C13H14ClNO, is disordered over two sets of sites with a refined occupancy ratio of 0.560 (6):0.440 (6). The oxime group having a C=N double bond adopts an E conformation. The dihedral angles between the rings (all atoms) are 89.5 (5) (major componenent) and 88.0 (6)° (minor component).
doi:10.1107/S1600536813004698
PMCID: PMC3588505  PMID: 23476617
16.  catena-Poly[[bis­[4-(dimethyl­amino)­pyridine-κN 1]cobalt(II)]-di-μ-azido-κ4 N 1:N 3] 
The title layered polymer, [Co(N3)2(C7H10N2)2]n, contains CoII, azide and 4-(dimethyl­amino)­pyridine (4-DMAP) species with site symmetries m2m, 2 and m, respectively. The Co2+ ion adopts an octa­hedral coordination geometry in which four N atoms from azide ligands lie in the equatorial plane and two 4-DMAP N atoms occupy the axial positions. The CoII atoms are connected by two bridging azide ligands, resulting in a chain parallel to the c axis.
doi:10.1107/S1600536813005205
PMCID: PMC3588528  PMID: 23476514
17.  {[(1Z)-3-Chloro-1H-isoindol-1-yl­idene]meth­yl}dimethyl­amine 
The asymmetric unit of the title compound, C11H11ClN2, contains two almost-planar independent mol­ecules: the isoindole and dimethyl­amino­methyl­ene mean planes in the two mol­ecules form dihedral angles of 5.45 (8) and 1.34 (8)°. The crystal packing exhibits no short inter­molecular contacts, except for a relatively short Cl⋯Cl distance of 3.4907 (7) Å.
doi:10.1107/S160053681300500X
PMCID: PMC3588530  PMID: 23476616
18.  4-(4-Meth­oxy­phen­yl)-6-methyl­amino-5-nitro-2-phenyl-4H-pyran-3-carbonitrile 
In the title compound, C20H17N3O4, the central pyran ring adopts a boat conformation with the O atom and diagonally opposite C atoms displaced by 0.1171 (1) and 0.1791 (1) Å, respectively, from the mean plane defined by the other four atoms. The coplanar atoms of the pyran ring and the meth­oxy­benzene ring are nearly perpendicular, as evidenced by the dihedral angle 87.01 (1)°. The amine H atom forms an intra­molecular N—H⋯O(nitro) hydrogen bond. In the crystal, mol­ecules are linked into dimeric aggregates by N—H⋯O(nitro) hydrogen bonds, generating an R 2 2(12) graph-set motif.
doi:10.1107/S1600536813004923
PMCID: PMC3588539  PMID: 23476619
19.  (1′S,4′S)-5-(2,5-Dimethyl­phen­yl)-4′-meth­oxy-6-oxa-3-aza­spiro­[bicyclo­[3.1.0]hexane-2,1′-cyclo­hexa­n]-4-one 
In the title compound, C18H23NO3, the cyclo­hexane ring has a chair conformation. The oxirane plane (OCC) makes a dihedral angle of 76.15 (13)° with that of the pyrrolidine ring to which it is fused. The mean plane of the cyclo­hexane ring and the benzene ring are almost normal to the pyrrolidine ring, with dihedral angles of 88.47 (8) and 77.85 (8)°, respectively. In the crystal, mol­ecules are linked via pairs of N—H⋯O hydrogen bonds, forming inversion dimers. These dimers are linked via pairs of C—H⋯O hydrogen bonds, forming chains along the a-axis direction.
doi:10.1107/S1600536813005138
PMCID: PMC3588543  PMID: 23476621
20.  (E)-2-[4-(Diethyl­amino)­styr­yl]-1-ethyl­pyridinium iodide monohydrate 
In the title hydrated salt, C19H25N2 +·I−·H2O, the 4-(diethyl­amino)­phenyl unit of the cation is disordered over two positions in a 0.847 (3):0.153 (3) ratio. The cation is twisted, with dihedral angles between the pyridinium and benzene rings of 11.25 (13) and 10.7 (8)° for the major and minor components, respectively. In the crystal, the three components are linked into a centrosymmetric 2:2:2 unit by O—H⋯I and C—H⋯O hydrogen bonds. π–π inter­actions with centroid–centroid distances of 3.5065 (7)–3.790 (9) Å are also present.
doi:10.1107/S160053681300528X
PMCID: PMC3588554  PMID: 23476625
21.  (2E)-1-(2-Methyl-4-phenyl­quinolin-3-yl)-3-(3-methyl­thio­phen-2-yl)prop-2-en-1-one 
In the title compound, C24H19NOS, the quinoline residue (r.m.s. deviation = 0.018 Å) is essentially orthogonal to both the phenyl [dihedral angle = 88.95 (8)°] and 2-thienyl [81.98 (9)°] rings. The carbonyl O atom lies to one side of the quinoline plane, the carbonyl C atom is almost coplanar and the remaining atoms of the chalcone residue lies to the other side, so that overall the mol­ecule has an L-shape. The conformation about the ethyl­ene bond [1.340 (2) Å] is E. In the crystal, a supra­molecular chain with the shape of a square rod aligned along the b-axis direction is sustained by C—H⋯π inter­actions, the π-systems being the heterocyclic rings.
doi:10.1107/S1600536813004753
PMCID: PMC3588408  PMID: 23476599
22.  Bis[2-(thio­phen-2-yl)quinoxaline-κN 4]silver(I) tetra­fluoridoborate 
In the title compound, [Ag(C12H8N2S)2]BF4, the two-coordinate AgI ion lies on a crystallographic inversion center and is linearly bonded to the N-donor atoms of two separate quinoxaline ligands. The thio­phenyl ring of the ligand is nearly coplanar with the quinoxaline ring system [dihedral angle = 9.15 (13)°]. In the crystal, the complex mol­ecules pack in layers parallel to (-102) and form weak π–π ring stacking inter­actions [minimum ring centroid separation = 3.7054 (17) Å]. The tetra­fluoridoroborate anion is equally disordered about an inversion center.
doi:10.1107/S1600536813004510
PMCID: PMC3588418  PMID: 23476506
23.  2-(2-Nitro­phenyl­sulfin­yl)acetonitrile 
In the title compound, C8H6N2O3S, the dihedral angle between the nitro group and the benzene ring is 6.76 (9)°. The bond-angle sum at the S atom is 308.1°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds to generate (010) sheets. The crystal studied was found to be a racemic twin.
doi:10.1107/S1600536813004832
PMCID: PMC3588422  PMID: 23476603
24.  1-Allyl-5-nitro-1H-benzimidazol-2(3H)-one 
The benzimidazolone residue in the title mol­ecule, C10H9N3O3, is almost planar, with the largest deviation from the mean plane being 0.016 (2) Å for the C atom linked to the nitro group. This plane is nearly perpendicular to the 1-allyl chain as indicated by the C—N—C—C torsion angle of 90.9 (3)°. The fused-ring system makes a dihedral angle of 5.6 (3)° with the nitro group, leading to a synperiplanar conformation. In the crystal, zigzag supra­molecular chains are formed along the a axis by N—H⋯O hydrogen bonds.
doi:10.1107/S1600536813004790
PMCID: PMC3588436  PMID: 23476602
25.  (E)-N′-(4-Fluoro­benzyl­idene)-2-(3-methyl­phen­yl)acetohydrazide 
In the title compound, C16H15FN2O, the dihedral angles between the benzene rings are74.7(8), 74.1 (1), 74.2 (7) and 74.3 (5)° in the four independent mol­ecules in the asymmetric unit. In the crystal, N—H—O hydrogen bonds involving the hydrazide and acetyl groups, which form R 2 2(18) ring motifs, link the mol­ecules into dimers, which form columns along [010].
doi:10.1107/S1600536813004467
PMCID: PMC3588440  PMID: 23476595

Results 1-25 (20824)