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1.
Andrew Hempel Norman Camerman Zbigniew Dauter Donald Mastropaolo Arthur Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):455-456
The crystal structure of the title compound, C19H26NO+·Cl? (common name: N,N‐diethyl‐2‐[(4‐phenylmethyl)phenoxy]‐ethanamine hydrochloride), contains one molecule in the asymmetric unit. The planes through the two phenyl rings are roughly perpendicular. Protonation occurs at the N atom, to which the Cl? ion is linked via an N—H?Cl hydrogen bond. The molecule adopts an eclipsed rather than extended conformation. 相似文献
2.
Viktor Kettmann Jan Lokaj Christoph Kratky Viktor Milata Pavol Hodul 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1007-1008
In the title compound, C14H15N3O4·H2O, there is a strong conjugation push–pull effect across the central double bond, as reflected in the molecular dimensions and the planarity of the enaminone portion of the molecule. The molecule has an intramolecular hydrogen bond between the NH and CO groups in the Z configuration, adopting the chelated form. The two π systems of the molecule (1‐methylbenzimidazole and enaminone) are deconjugated and tilted with respect to each other by 15.6 (2)°. The solvent water molecule is hydrogen bonded to the N1 atom of the 1‐methylbenzimidazolyl group. 相似文献
3.
Viktor Kettmann Jan Svetlik 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(9):1115-1116
The title compound, C19H19N2OS+·Br?·0.5C3H7NO, is an oxygen‐bridged phenylpyrimidine derivative in which the heterocyclic ring is protonated, the positive charge being dispersed over both of the N atoms. Both molecules in the asymmetric unit exist in an identical conformation, which consists of a central planar portion with the two terminal phenyl rings protruding from the same side of the plane. One of the independent molecules forms a strong hydrogen bond with the bromide anion, while the other is hydrogen bonded to the dimethylformamide solvent molecule. 相似文献
4.
Andrew Hempel Norman Camerman Donald Mastropaolo Arthur Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(8):1048-1049
In the title compound, dimethyl({5‐[2‐(1‐methylamino‐2‐nitroethenylamino)ethylthiomethyl]‐2‐furyl}methyl)ammonium chloride, C13H23N4O3S+·Cl?, protonation occurs at the dimethylamino N atom. The ranitidine molecule adopts an eclipsed conformation. Bond lengths indicate extensive electron delocalization in the N,N′‐dimethyl‐2‐nitro‐1,1‐ethenediamine system of the molecule. The nitro and methylamino groups are trans across the side chain C=C double bond, while the ethylamino and nitro groups are cis. The Cl? ions link molecules through hydrogen bonds. 相似文献
5.
D. N. Adhikesavalu Donald Mastropaolo Arthur Camerman Norman Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):657-659
The title compounds, C28H31N2O3+·Cl?·H2O (common name rhodamine‐6g), (I), and C21H17N2O3+·Cl?·3H2O (common name rhodamine‐123), (II), both have planar xanthene skeletons with a formal +1 charge on the amino N atoms delocalized through the π‐electron system so that the N—Csp2 bond distances indicate significant double‐bond character. The substituted planar phenyl groups make angles of 63.29 (8) and 87.96 (11)° with the xanthene planes in (I) and (II), respectively. In both molecules, the carbonyl bond vectors point toward the xanthene rings. The ethylamine groups in (I) are oriented similarly with their CH2–CH3 bond vectors pointing nearly perpendicular to the xanthene plane. The chloride ions and water molecules are disordered in both structures. In (I), the chloride ion and water molecule are disordered between two sites. One water and chloride alternately occupy the same site with occupancy factors of 0.5. The other 0.5‐chloride and 0.5‐water occupy two distinct positions separated by 0.747 (8) Å. In (II), the chloride ion is disordered between three sites and one of the waters is disordered about two other sites. Both crystal structures are stabilized by hydrogen bonds involving the chloride ions, amino groups and water molecules, as well as by π–π stacking between xanthene planes. 相似文献
6.
Brian T. Holmes Clifford W. Padgett William T. Pennington 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o114-o116
The title compound, C34H26N4·2CH2Cl2, lies about an inversion center. The solvent molecules interact with the benzene molecule both through C—H⃛N hydrogen bonding to span pyridine N atoms of adjacent vinyl groups, possibly stabilizing the rotational conformation observed, and through a π interaction between a dichloromethane Cl atom and a pyridyl ring C—C bond of a c‐glide‐related molecule. The benzene molecules form stacks along the a axis such that two of the four olefin groups are properly oriented for photoreactivity (2+2 cyclodimerization). 相似文献
7.
Renaud Belin Monique Tillard Jean‐Louis Maurel Jean‐Paul Ribet 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):483-484
The title compound, C12H14FN2O3+·Br?, crystallizes in the non‐centrosymmetric P212121 space group. The absolute configuration of the pharmacologically active molecule could be resolved in the hydrobromide salt, the structure of which is reported. The molecule of the title compound has the S configuration. The molecular packing in the crystal is stabilized by weak N—H?Br [N?Br = 3.240 (4) and 3.302 (4) Å] hydrogen bonding. 相似文献
8.
Daphne E. Keller Huub Kooijman Antoine M. M. Scheurs Jan Kroon Eugeniusz Grech 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):479-480
The structure of the title compound, C14H19N2+·C9H3Cl6O4?·H2O, consists of singly ionized 1,4,5,6,7,7‐hexachlorobicyclo[2.2.1]hept‐5‐ene‐2,3‐dicarboxylic acid anions and protonated 1,8‐bis(dimethylamino)naphthalene cations. In the (8‐dimethylamino‐1‐napthyl)dimethylammonium cation, a strong disordered intramolecular hydrogen bond is formed with N?N = 2.589 (3) Å. The geometry and occupancy obtained in the final restrained refinement suggest that the disordered hydrogen bond may be asymmetric. Water molecules link the anion dimers into infinite chains via hydrogen bonding. 相似文献
9.
Keri T. Horne Gregory L. Powell Lee M. Daniels 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):m292-m294
The title compound, [Re2(C7H4NS2)4Cl2]·CH2Cl2, consists of dirhenium molecules with bridging N,S‐benzothiazole‐2‐thiolate ligands, axial Cl? ligands and intramolecular hydrogen bonding. These molecules adopt somewhat staggered conformations, with a long Re—Re quadruple bond distance of 2.2716 (3) Å. 相似文献
10.
Andrew Hempel Lilian Y. Y. Ma Arthur Camerman Donald Mastropaolo Norman Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):o681-o682
In the crystal structure of the title dopaminergic compound, C16H24NO2+·Br−·H2O, protonation occurs at the piperidine N atom. The piperidine ring adopts a chair conformation and the cyclohexene ring adopts a half‐chair conformation; together with the planar benzene ring, this results in a relatively planar shape for the whole molecule. Classical hydrogen bonds (N—H⋯Br, O—H⋯Br and O—H⋯O) produce an infinite three‐dimensional network. Hydrogen bonds between water molecules and Br− anions create centrosymmetric rings throughout the crystal structure. Structural comparison of the molecule with the ergoline dopamine agonist pergolide shows that it is the hydrogen‐bond‐forming hydroxy or imino group that is necessary for dopaminergic activity, rather than the presence of a phenyl or a pyrrole ring per se. 相似文献
11.
Robert W. Janes 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):362-364
The title compound, C9H8FN5·C3H7NO, contains two independent complexes in the asymmetric unit, each consisting of one 3,5‐diamino‐6‐(2‐fluorophenyl)‐1,2,4‐triazine molecule and one dimethylformamide solvent molecule. One triazine molecule is disordered over two conformations within the crystal, the occupancies being 62 (1) and 38 (1)%. The phenyl ring of this molecule resolves into two conformations rotated by almost 180° about the bridging bond between the two rings, while the triazine rings approximately superimpose on each other. The triazine molecules of the asymmetric unit differ in the dihedral angles between their respective phenyl and triazine ring planes, these being 57.6 (2)° for the fully occupied, and 76.9 (6) and 106.8 (8)° for the partially occupied molecules. An extensive network of hydrogen bonds maintains the crystal structure. 相似文献
12.
Sabahat
zcan Engin Kendi Meral Tunbilek Hakan Gker 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):459-460
The title compound, C21H23ClN4O2·0.5H2O, contains two independent molecules in the asymmetric unit. In each molecule the piperazine ring adopts a chair conformation; the deviations of the piperazine N atoms from the best plane through the remaining four C atoms are ?0.678 (3) and 0.662 (3) Å in molecule A, and 0.687 (3) and ?0.700 (3) Å in molecule B. The molecules are linked by two hydrogen bonds of the O—H?N type involving the O atom of the water molecule of crystallization. 相似文献
13.
Manuela Ramos Silva Jose A. Paixo Ana Matos Beja Luiz Alte da Veiga 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):838-840
The title compound, C3H7NO2·C3H8NO2+·NO3?, contains l ‐alanine–alaninium dimers bonded via the carboxyl groups by a strong asymmetric hydrogen bond with an O?O distance of 2.4547 (19) Å. The neutral alanine molecule exists as a zwitterion, where the carboxyl group is dissociated and the amino group is protonated. The alaninium cation has both groups in their acidic form. The alanine molecule and the alaninium cation differ only slightly in their conformation, having an N—Cα—C=O torsion angle close to ?25°. The dimers and the nitrate anion are joined through a three‐dimensional hydrogen‐bond network, in which the full hydrogen‐bonding capabilities of the amino groups of the two alanine moieties are realised. 相似文献
14.
Sergiy V. Rosokha Jian Jiang Lu Sergey M. Dibrov Jay K. Kochi 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o464-o466
The title compound, C6H2N6O10·2C2H4Cl2, forms layered stacks of pentanitroaniline molecules, which possess twofold symmetry. The voids between these stacks are occupied by dichloroethane molecules, which reside near a 2/m symmetry element and display pseudo‐inversion symmetry. The C atoms in one of the two solvent molecules are threefold disordered. In the pentanitroaniline molecule, considerable distortion of the benzenoid ring, coupled with the short C—N(H2) bond and out‐of‐plane NO2 twistings, point to significant intramolecular `push–pull' charge transfer at the amino‐ and nitro‐substituted (ortho and para) positions, as theoretically quantified by natural bond orbital analysis of the π‐electron density. 相似文献
15.
F. Bentefrit P. Lemoine D. Nguyen‐Huy G. Morgant B. Viossat 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(8):m331-m333
The asymmetric unit of the title compound, [Ni(C11H16ClN5)2]Cl2·C3H7NO, contains one monomeric nickel(II) complex cation, two Cl− anions and one dimethylformamide solvent molecule. The Ni atom is coordinated to each of two 1‐(p‐chlorophenyl)‐5‐isopropylbiguanide (proguanil) ligands via two N atoms. The complex exhibits a square‐planar coordination, with the Ni atom lying 0.021 (2) Å out of the basal plane. The crystal packing is characterized by several hydrogen bonds. 相似文献
16.
Ivica ?ilovi Dubravka Matkovi‐alogovi Zora Popovi Vibor Roje 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(7):m351-m352
In the crystal structure of the title compound, [Zn(C18H14NO2)2]·C2H6O, the Zn atom displays a highly distorted octahedral coordination involving the O and N atoms of two molecules of the Schiff base 1‐[N‐(2‐methoxyphenyl)iminomethyl]naphthalen‐2(1H)‐one, which acts as an O,N,O′‐tridentate ligand. The ethanol molecule is bound to the methoxy group of one ligand molecule via a hydrogen bond. 相似文献
17.
Guo‐Wu Rao Wei‐Xiao Hu 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(5):o281-o282
The title compound, C22H24N4O4, was prepared from propyl chloroformate and 3,6‐diphenyl‐1,2‐dihydro‐s‐tetrazine. This reaction yields the title compound rather than dipropyl 3,6‐diphenyl‐1,4‐dihydro‐s‐tetrazine‐1,4‐dicarboxylate. The 2,3‐diazabutadiene group in the central six‐membered ring is not planar; the C=N double‐bond length is 1.285 (2) Å, and the average N—N single‐bond length is 1.401 (3) Å, indicating a lack of conjugation. The ring has a twist conformation, in which adjacent N atoms lie 0.3268 (17) Å from the plane of the ring. The molecule has twofold crystallographic symmetry. 相似文献
18.
Mehmet Kabak Yalin Elerman Canan Ünaleroglu Yüksel Mert T. Nuri Durlu 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):e66-e67
The structure of the title compound, C6H18N22+.2Cl?, has been determined and has a centre of symmetry. The molecule has strong intermolecular hydrogen bonding between each Cl? and an N—H bond [Cl?N = 3.012 (3) Å]. 相似文献
19.
Gopeswar Chaudhuri Madeleine Helliwell Nitya G. Kundu 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(6):740-741
In the title compound, C22H17Cl2NO3S, the molecule is a substituted 3,4‐dihydro‐2H‐1,4‐benzoxazine compound which has three phenyl rings which are essentially planar. The 3,4‐dihydro‐2H‐oxazine part of the molecule is fused to the benzo ring and has a half‐boat conformation; the dihedral angle between the planar part of the oxazine ring and the benzo ring is 10.2 (2)°. The (3‐chlorophenyl)methylidene substituent has a Z configuration in relation to the ring N atom of the oxazine moiety. Interestingly, the p‐toluenesulfonyl (p‐tosyl) substituent on the ring N atom protrudes away from the 3‐chlorophenyl substituent thus avoiding any steric interaction. 相似文献
20.
Muharrem Diner Namk
zdemir M. Emin Günay Bekir etinkaya Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(8):m373-m375
The title complex, [RhBr(C8H12)(C19H22N2O2)], has a distorted square‐planar geometry. There are two molecules, A and B, in the asymmetric unit. The Rh—C bond distance between the N‐heterocyclic ligand and the metal atom is 2.039 (2) Å in molecule A and 2.042 (2) Å in molecule B. The angle between the carbene heterocycle and the coordination plane is 87.56 (12)° in molecule A and 87.03 (11)° in molecule B. It is shown that the average Rh—C(COD) (COD is cyclooctadiene) distance is linearly dependent on the Rh—C(imidazolidine) distance in this type of compound. This can be ascribed to the steric hindrance produced by the packing. The crystal structure contains intramolecular C—H⋯O and intermolecular C—H⋯Br interactions. 相似文献