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1.
Artur Sikorski Karol Krzymiski Antoni Konitz Jerzy Baejowski 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(4):o227-o230
The title compounds, C21H14Cl2NO2+·CF3O3S−, (I), and C20H11Cl2NO2, (II), form triclinic crystals. Adjacent cations of (I) are oriented either parallel or antiparallel; in the latter case, they are related by a centre of symmetry. Together with the CF3SO3− anions, the antiparallel‐oriented cations of (I) form layers in which the molecules are linked via a network of C—H·O and π–π interactions (between the benzene rings). These layers, in turn, are linked via a network of multidirectional π–π interactions between the acridine rings, and the whole lattice is stabilized by electrostatic interactions between ions. Adjacent molecules of (II) are oriented either parallel or antiparallel; in the latter case, they are related by a centre of symmetry. Parallel‐oriented molecules are arranged in chains stabilized via C—H·Cl interactions. These chains are oriented either parallel or antiparallel and are stabilized, in the latter case, via multidirectional π–π interactions and more generally via dispersive interactions. Acridine and independent benzene moieties lie parallel in the lattices of (I) and (II), and are mutually oriented at an angle of 33.4 (2)° in (I) and 9.3 (2)° in (II). 相似文献
2.
Sara K. Metcalf Elizabeth M. Holt 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1228-1231
Diethyl 4‐(2,5‐dimethoxyphenyl)‐2,6‐dimethyl‐1,4‐dihydropyridine‐3,5‐dicarboxylate, C21H27NO6, (I), diethyl 4‐(3,4‐dimethoxyphenyl)‐2,6‐dimethyl‐1,4‐dihydropyridine‐3,5‐dicarboxylate, C21H27NO6, (II), and diethyl 2,6‐dimethyl‐4‐(3,4,5‐trimethoxyphenyl)‐1,4‐dihydropyridine‐3,5‐dicarboxylate, C22H29NO7, (III), crystallize with hydrogen‐bonding networks involving the H atom bonded to the N atom of the 1,4‐dihydropyridine ring and carbonyl O atoms in (I) and (II). Unusually, (III) shows O atoms of methoxy groups serving as hydrogen‐bond acceptors. 相似文献
3.
Craig M. Forsyth Douglas R. MacFarlane Pamela M. Dean 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):m169-m170
The title compound, also known as sodium nicotinate, Na+·C6H4NO2−, consists of two unique Na atoms coordinated to two unique pyridine‐3‐carboxylate ligands through the N atoms and carboxylate groups. One Na atom and one pyridine‐3‐carboxylate ligand lie on a twofold axis. Extensive Na coordination results in a three‐dimensional array comprising infinite NaO2CR chains linked by intrachain Na—N bonds. 相似文献
4.
Nicholas Gathergood Peter J. Scammells Gary D. Fallon 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):o485-o487
The crystal structure of morphine bis(1‐naphthoate) [or 7,8‐didehydro‐4,5‐epoxy‐17‐methylmorphinan‐2,6‐diyl bis(naphthalene‐1‐carboxylate)], C39H31NO5, determined at 123 K, shows extensive C—H...π interactions in the crystal lattice. Of particular interest is an intramolecular C—H...π interaction within the unit cell between the two naphthoyl groups. Comparison of the opiate scaffolds of morphine bis(1‐naphthoate) and morphine shows only a small increase in strain due to the steric bulk of the naphthoyl groups. The crystal packing shows distinct areas of packing for the naphthalene/aromatic groups and the opiate backbone. Extensive inter‐ and intramolecular C—H...π interactions lead to a densely packed aromatic region in the crystal lattice. 相似文献
5.
C. Malla Reddy Ashwini Nangia Ram K. R. Jetti Roland Boese 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(5):o331-o333
The crystal structure of the title compound, alternatively called 1,2,3‐triiodo‐5‐(triphenylmethyl)benzene, C25H17I3, is analysed in terms of I⋯I and I⋯π interactions and the herring‐bone T motif between phenyl groups. There are two molecules in the asymmetric unit, denoted A and B. Inversion‐related A molecules are connected via an I⋯π interaction (3.641 Å, to a C—C bond mid‐point) to form an I⋯π dimer, and these dimers are connected through symmetry‐independent B molecules via I⋯I [3.5571 (15) Å] and I⋯π (3.561 Å, to a C—C bond mid‐point) interactions. 相似文献
6.
Joanna Meszko Karol Krzymiski Antoni Konitz Jerzy Baejowski 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(3):o157-o158
The title compound, C22H17NO3, crystallizes in the monoclinic space group P21/c with four molecules per unit cell. The molecules are arranged in centrosymmetric pairs, joined via the C and attached H atoms in the meta position relative to the methoxy group. These pairs are bonded in the crystalline phase as a result of non‐specific dispersive interactions, and through a network of C—H?O interactions involving the non‐bonded O atom of the carboxy group and, to some extent, the O atom of the methoxy group. The methoxy substituent lies in the plane of the almost planar acridine moiety and is directed towards the phenyl ester group. The phenyl ester group itself is twisted by 35.9 (5)° relative to the mean plane of the acridine moiety. 相似文献
7.
Gerzon Delgado Asilo J. Mora Ali Bahsas 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(8):965-967
The title compound, 4‐piperidiniocarboxylate (isonipecotic acid), crystallizes as a zwitterion and incorporates one water molecule, i.e. C6H11NO2·H2O. The piperidine ring adopts a chair conformation and the α‐carboxylate group is oriented in the equatorial position. The combination of the interactions between the α‐amino and α‐carboxylate groups and the water molecules builds a three‐dimensional assembly of hydrogen bonds. 相似文献
8.
Nobuo Okabe Yasunori Muranishi 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):m228-m230
The title complexes, trans‐diaquabis(quinoline‐2‐carboxylato‐κ2N,O)cobalt(II)–water–methanol (1/2/2), [Co(C10H6NO2)2(H2O)2]·2CH4O·2H2O, and trans‐diaquabis(quinoline‐2‐carboxylato‐κ2N,O)nickel(II)–water–methanol (1/2/2), [Ni(C10H6NO2)2(H2O)2]·2CH4O·2H2O, are isomorphous and contain CoII and NiII ions at centers of inversion. Both complexes have the same distorted octahedral coordination geometry, and each metal ion is coordinated by two quinoline N atoms, two carboxylate O atoms and two water O atoms. The quinoline‐2‐carboxylate ligands lie in trans positions with respect to one another, forming the equatorial plane, with the two water ligands occupying the axial positions. The complex molecules are linked together by hydrogen bonding involving a series of ring patterns which include the uncoordinated water and methanol molecules. 相似文献
9.
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
10.
Claude Didierjean Julien Marin Emmanuel Wenger Jean‐Paul Briand Andr Aubry Gilles Guichard 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(3):o200-o203
X‐ray studies reveal that tert‐butyl (6S)‐6‐isobutyl‐2,4‐dioxopiperidine‐1‐carboxylate occurs in the 4‐enol form, viz. tert‐butyl (6S)‐4‐hydroxy‐6‐isobutyl‐2‐oxo‐1,2,5,6‐tetrahydropyridine‐1‐carboxylate, C14H23NO4, when crystals are grown from a mixture of dichloromethane and pentane, and has an axial orientation of the isobutyl side chain at the 6‐position of the piperidine ring. Reduction of the keto functionality leads predominantly to the corresponding β‐hydroxylated δ‐lactam, tert‐butyl (4R,6S)‐4‐hydroxy‐6‐isobutyl‐2‐oxopiperidine‐1‐carboxylate, C14H25NO4, with a cis configuration of the 4‐hydroxy and 6‐isobutyl groups. The two compounds show similar molecular packing driven by strong O—H⋯O=C hydrogen bonds, leading to infinite chains in the crystal structure. 相似文献
11.
Itzia I. Padilla‐Martínez Efrn V. García‐Bez Herbert Hpfl Francisco J. Martínez‐Martínez 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):o544-o546
The title adduct, C7H6N2S·C12H10O4, is formed via N—H⋯O and N—H⋯N hydrogen‐bonding interactions, which generate a tetrameric unit with a pseudo‐centre of symmetry. The tetramer further packs through parallel‐displaced π–π stacking interactions along the a direction. 相似文献
12.
Christophe M. L. Vande Velde Herman J. Geise Frank Blockhuys 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(1):o21-o24
In the title compound, C30H34O8, molecular symmetry is coincident with crystallographic inversion symmetry. A three‐dimensional network is generated containing both C—H·π and C—H·n(O) interactions. A comparison of the geometry of this molecule and the structure of a number of 2,4,6‐trimethoxy‐substituted analogues is provided. 相似文献
13.
Ying Xu Rui‐Hu Wang Ben‐Yong Lou Lei Han Mao‐Chun Hong 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(6):m296-m298
In the title compound, [Fe(C5H3N2O4)2]n, each Fe atom lies on a centre of symmetry, in an octahedral coordination environment consisting of two chelate rings [Fe—N = 2.154 (3) Å and Fe—O = 2.180 (3) Å] and two carboxylate O atoms [Fe—O = 2.111 (2) Å] from imidazole‐4,5‐dicarboxylate ligands. Extensive hydrogen‐bonding interactions exist between layers constructed of Fe4 squares, forming tunnels along the a axis with large voids. 相似文献
14.
Tadeusz Lis Youssif Ebead Artur Sikorski Karol Krzymiski Jerzy Baejowski 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o85-o87
The title compounds, C15H13ClN2·H2O, (I), and C19H13NO, (II), form monoclinic crystals. Arranged in a `head‐to‐tail' manner, the molecules of the amine form (I) lie along the b axis in layers that are linked by a network of hydrogen bonds involving the endocyclic N atom, the H atom at the exocyclic N atom and all the atoms of the solvent water molecule. Molecules of (II), with the phenoxy group nearly perpendicular to the acridine moiety, are arranged in pairs related by a center of symmetry and stabilized via two C—H⋯N contacts; the latter are linked via a network of further C—H⋯N contacts and non‐specific dispersive interactions. 相似文献
15.
The title compound, catena‐poly[[bromocopper(II)]‐μ‐(quinolin‐8‐yloxy)acetato‐κ4N,O,O′:O′′], [CuBr(C11H8NO3)]n, is a novel carboxylate‐bridged one‐dimensional helical copper(II) polymer. The metal ion exhibits an approximately square‐pyramidal CuBrNO3 coordination environment, with the three donor atoms of the ligand and the bromide ion occupying the basal positions, and an O atom belonging to the carboxylate group of an adjacent molecule in the apical site. Carboxylate groups are mutually cis oriented, and each anti–anti carboxylate group bridges two copper(II) ions via one apical and one basal position [Cu⋯Cu = 5.677 (1) Å], resulting in the formation of a helical chain along the crystallographic b axis. 相似文献
16.
Arthur Camerman Donald Mastropaolo Andrew Hempel Norman Camerman 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(4):o265-o266
Molecules of the title compound, C18H20N2O3, are linked into ribbons by N—H·O and N—H·N hydrogen bonds. Stereochemical comparison with Ro 15‐1788 (viz. ethyl 8‐fluoro‐5,6‐dihydro‐5‐methyl‐6‐oxo‐4H‐imidazo[1,5‐a][1,4]benzodiazepine‐3‐carboxylate) has identified three electronegative N and O atoms in the molecule as features likely to be responsible for its activity as a benzodiazepine‐receptor antagonist. 相似文献
17.
Daniel E. Lynch David Daly Simon Parsons 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1478-1479
The 1:1 organic salt of the title compound, C7H6ClN2O+·C8H5Cl2O3? or [(2‐ABOX)(3,4‐D)], comprises the two constituent molecules associated by an R22(8) graph‐set interaction through the carboxylate group of 3,4‐D across the protonated N/N sites of 2‐ABOX [N?O 2.546 (3) and 2.795 (3) Å]. Cation/anion pairs associate across an inversion centre forming discrete tetramers via an additional three‐centre hydrogen‐bonding association from the latter N amino proton to a phenoxy O atom [N?O 3.176 (3) Å] and a carboxylate O atom [N?O 2.841 (3) Å]. This formation differs from the polymeric hydrogen‐bonded chains previously observed for adduct structures of 2‐ABOX with carboxylic acids. 相似文献
18.
Mustafa Odabaolu idem Albayrak Orhan Büyükgüngr 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(4):o240-o242
Molecules of the title compound, C8H9NO2, are linked into sheets by a combination of C—H·N, O—H·N and O—H·O hydrogen bonds and C—H·π interactions. The hydrogen bonds are arranged as described by the graph‐set ring notations R22(7) and R33(5), and a C8 chain motif. There are two planar symmetry‐independent molecules in the asymmetric unit, with a dihedral angle of 19.24 (5)° between their least‐squares mean planes. 相似文献
19.
Hong‐Tao Zhang Ting Shao Hua‐Qin Wang Xiao‐Zeng You 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(7):m259-m261
The asymmetric unit of the title compound, {[Ni(C12H6N2O4)(H2O)3]·H2O}n, is composed of a lattice water molecule and a nickel(II) ion that is coordinated by three water molecules and the two N atoms of a 2,2′‐bipyridine‐3,3′‐dicarboxylate ligand. The twist of the 2,2′‐bipyridine‐3,3′‐dicarboxylate unit and the coordination of one carboxylate group to a symmetry‐related NiII atom generate a helical chain that runs along the b axis. Intrahelical hydrogen bonds participate in controlling the orientation of the helices, and both right‐handed and left‐handed helices are connected by interhelical hydrogen bonds into two‐dimensional sheets. 相似文献
20.
Edward E. vila Asilo J. Mora Gerzon E. Delgado Belkis M. Ramírez Alí Bahsas Sonia Koteich 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o759-o761
In the title compound, C7H13NO2·0.5H2O, cis‐4‐aminocyclohexanecarboxylic acid exists as a zwitterion and co‐crystallizes with water molecules in a 2:1 amino acid–water ratio. The cyclohexane ring adopts a chair conformation, with the carboxylate and ammonium groups in axial and equatorial positions, respectively. The basic motif in the crystal structure is a sandwich structure, formed by two amino acid units linked by head‐to‐tail hydrogen bonds. Hydrogen bonds of the type N+—H⋯O—C—O− link these motifs, forming helicoidally extended chains running along the c axis. The water molecule lies on a twofold axis and interacts with the chains by means of O—H⋯O hydrogen bonds. 相似文献