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1.
Andrei S. Batsanov 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(6):e269-e270
The molecule of 3,5‐difluoro‐4‐nitropyridine N‐oxide, C5H2F2N2O3, is twisted around the C—NO2 bond by 38.5 (1)°, while the 3,5‐diamino analogue, 3,5‐diamino‐4‐nitropyridine N‐oxide monohydrate, C5H6N4O3·H2O, adopts a planar conformation stabilized by intramolecular hydrogen bonds, with a significant redistribution of π electrons. 相似文献
2.
Amen Allah Hajem Basma Trojette Ahmed Driss Tahar Jouini 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):793-794
The title compound, N,N,N′,N′‐tetramethylethylenediammonium diaqua(arsenate)(hydrogen arsenate)dizinc(II), (C6H18N2)0.5[Zn2(AsO4)(HAsO4)(H2O)2], is a new zincoarsenate obtained by hydrothermal synthesis. The structure consists of infinite two‐dimensional anionic layers alternating with planes containing centrosymmetric organic diprotonated template N,N,N′,N′‐tetramethylethylenediammonium cations, [H3NC6H12NH3]2+. The latter are interconnected to the framework through hydrogen bonds. 相似文献
3.
Lilianna Chciska Diana Frster Wolfgang Morgenroth Peter Luger 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(8):o454-o457
The low‐temperature crystal and molecular structure analyses of two modifications of l ‐alanyl‐l ‐tyrosyl‐l ‐alanine with water, C15H21N3O5·2.63H2O [(I), at 9 K], and ethanol, C15H21N3O5·C2H5O [(II), at 20 K], solvent molecules in the crystal lattice show that the overall conformations of both modifications of the title tripeptide are practically the same. Moreover, despite the presence of different solvent molecules in the crystal lattice, the specific intermolecular interactions characteristic for individual tripeptide molecules of (I) and (II) are conserved. The crystal packing of the two modifications of Ala‐Tyr‐Ala differ from each other only in the solvent region. The tight arrangements of tripeptide molecules seem to be responsible for similar displacement parameters for all non‐H atoms, despite the different distances from the molecular centre of mass. Comparison of the displacement parameters between the room‐ and low‐temperature structures shows that an average Ueq value decrease of about 80% takes place at 9 K [for (I)] and 20 K [for (II)] with respect to room temperature. 相似文献
4.
Hiroyuki Hosomi Shigeru Ohba Yoshikatsu Ito 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e147-e148
In the two title compounds, N‐methylcarbazole–3,5‐dinitrobenzonitrile (1/1), C13H11N·C7H3N3O4, (I), and N‐ethylcarbazole–3,5‐dinitrobenzonitrile (1/1), C14H13N·C7H3N3O4, (II), the donor and acceptor molecules are stacked alternately to form one‐dimensional columns. In (I), the N‐methyl group of the donor is nearly eclipsed with respect to one of the nitro groups of the neighboring acceptor in a column, whereas the N‐ethyl group is anti with respect to the cyano group of the neighboring acceptor in (II). 相似文献
5.
Suchada Chantrapromma Anwar Usman Hoong‐Kun Fun Bo‐Long Poh Chatchanok Karalai 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):o589-o590
In the title ternary complex, C10H9N2+·C7H3N2O6?·C7H4N2O6, the pyridinium cation adopts the role of the donor in an intermolecular N—H?O hydrogen‐bonding interaction with the carboxylate group of the 3,5‐dinitrobenzoate anion. The molecules of the ternary complex form molecular ribbons perpendicular to the b direction, which are stabilized by one N—H?O, one O—H?O and five C—H?O intermolecular hydrogen bonds. The ribbons are further interconnected by three intermolecular C—H?O hydrogen bonds into a three‐dimensional network. 相似文献
6.
Hiroyuki Hosomi Shigeru Ohba Yoshikatsu Ito 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e144-e146
In the title four compounds, C13H11N·C7H4N2O6, (I), C15H15N·C7H4N2O6, (II), C16H17N·C7H4N2O6, (III), and C16H17N·C7H4N2O6, (IV), the donor and acceptor molecules are stacked alternately to form one‐dimensional columns. In (I), the N‐methyl group of the donor is nearly eclipsed with respect to one of the nitro groups of the neighboring acceptor in a column, whereas the N‐isopropyl, N‐butyl and N‐isobutyl groups are in anti positions with respect to one of the nitro groups of the neighboring acceptor in compounds (II)–(IV). 相似文献
7.
Yi‐Zhi Li Rong‐Bin Dai An‐Xin Wu Min Wang Qin‐Xi Li Gang‐Chun Sun Liu‐Fang Wang Chun‐Gu Xia 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):e455-e456
The title compound, C22H20O6, has a central double bond of length 1.3694 (12) Å. Two benzene rings, lying on different sides of the diethyl 2‐butenedioate main chain, are almost parallel to each other and nearly perpendicular to the main chain. In the unit cell, two symmetry‐equivalent molecules are in general positions and two molecules lie on inversion centres. 相似文献
8.
Alvaro B. Onofrio Eliezer Jger Tiago A. S. Brando Adailton J. Bortoluzzi Faruk Nome 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(5):o237-o239
The title compound (with the systematic name 2‐{[(1S)‐1‐(methoxycarbonyl)‐3‐methylbutyl]aminocarbonyl}benzoic acid), C15H19NO5, crystallizes in the monoclinic space group P21, with two independent molecules per asymmetric unit. The most notable difference between the two molecules is in the dihedral angles between the planes of the carboxyl group and the benzene ring, which are 3.5 (3) and 25.7 (1)°. This difference may account for the fact that two competing reactions are observed in aqueous solution, namely cyclization to form the imide N‐phthaloylleucine and hydrolysis of N‐(2‐carboxybenzoyl)‐l ‐leucine methyl ester to phthalic acid and leucine. 相似文献
9.
Kazumasa Ueda Toyonari Sugimoto Toshiji Tada Kei‐ichiro Nishimura Tomoyuki Mochida 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(4):400-402
In the tetramethylarsonium salt of 2,5‐dichloro‐7,7,8,8‐tetracyanoquinodimethanide [systematic name: tetramethylarsonium 2,2′‐(2,5‐dichlorocyclohexa‐2,5‐diene‐1,4‐diylidene)bis(propanedinitrile)], C4H12As+·C12H2Cl2N4? or [As(CH3)4](C12H2Cl2N4), the cation lies disordered about a twofold axis and the radical ion lies about an inversion center forming a uniform [interplanar distance 3.35 (2) Å] and one‐dimensional stacking without any slip. The electrical conductivity of the single crystal at room temperature was less than 10?9 S cm?1, and the temperature dependence of paramagnetic susceptibility obeyed a one‐dimensional antiferromagnetic Heisenberg model with a spin‐exchange integral of 83 K in the temperature range 1.8–320.0 K. 相似文献
10.
Hiroyuki Hosomi Shigeru Ohba Yoshikatsu Ito 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):e149-e150
In the three title crystal structures 4‐(dimethylamino)pyridinium 2,4‐dinitrobenzoate, (I), 4‐(dimethylamino)pyridinium 3,4‐dinitrobenzoate, (II), and 4‐(dimethylamino)pyridinium 3,5‐dinitrobenzoate, (III), all C7H11N2+·C7H3N2O6?, the ions are connected by an N—H?O hydrogen bond. Dihedral angles between the pyridine and phenyl rings are 69.9 (1), 26.7 (1) and 56.2 (1)° in (I), (II) and (III), respectively. Donor–acceptor π–π stacking is observed in (II) and (III), but not in (I). 相似文献
11.
Janusz Kyzio Zdzisaw Daszkiewicz Jacek Zaleski 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(2):o126-o128
In 2,4,6‐trimethyl‐N‐nitroaniline (alternatively called mesitylnitramine), C9H12N2O2, the primary nitramino group is planar with a short N—N bond and is nearly perpendicular to the aromatic ring. The methyl group located in the para position is disordered, each H atom having half‐occupancy. The molecules are linked together along the [100] axis by intermolecular N—H⋯O hydrogen bonds. 相似文献
12.
Najeh Al‐Salim Graeme J. Gainsford 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(2):o65-o67
The three independent molecules in a single crystal of the tricyclic compound 15‐[3‐(dimethylamino)propoxy]‐5,5,13,13‐tetramethyl‐1,7,9,14,16‐pentaoxa‐5,13‐diazonia‐15‐bora‐6,8‐diboratadispiro[5.1.5.3]hexadecane, C15H36B3N3O6, are bound in dense layers by C—H⋯O(B) intermolecular interactions. The 3‐(dimethylamino)propoxy arms adopt three different conformations with only van der Waals contact distances between the layers. The replicated differences in the B—N bond lengths [mean 1.723 (7) and 1.678 (5) Å] for equivalent geometries are addressed using density functional theory (DFT) calculations. 相似文献
13.
S. Chandrasekar K. Panchanatheswaran 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1442-1443
The identity of the title complex, C13H10ClNO·C7H6O2, is confirmed to be a hydrogen‐bonded adduct of benzoic acid and N‐(3‐chlorophenyl)‐α‐phenylnitrone. The two aromatic rings in the nitrone are trans about the C=N bond. 相似文献
14.
Shang Shan Duan‐Jun Xu Chen‐Hsiung Hung Jing‐Yun Wu Michael Y. Chiang 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o135-o136
Crystals of the title compound, C13H10N4O4, were obtained from a condensation reaction of benzaldehyde and 2,4‐dinitrophenylhydrazine. The molecule assumes an approximately planar E configuration. Within the dinitrophenyl moiety, the average distance for the aromatic C—C bonds close to the imino group [1.417 (3) Å] is appreciably longer than the average distance for the other aromatic C—C bonds in the same phenyl ring [1.373 (3) Å]. This increased distance may be a result of the overlap of the non‐bonding orbital of the imino N atom with the π orbitals of the arene. It is likely that π–π stacking exists in the crystal structure. 相似文献
15.
Katharine F. Bowes George Ferguson Christopher Glidewell John N. Low Antonio Quesada 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(9):o551-o554
N,N′‐Dithiobisphthalimide crystallizes from nitrobenzene solution as a solvate, 2C16H8N2O4S2·C6H5NO2, having space group Pn. The bisphthalimide molecules are linked by C—H?O hydrogen bonds and by aromatic π–π‐stacking interactions, forming a framework enclosing continuous channels running along the [100] direction and accounting for ca 20% of the unit‐cell volume. The nitrobenzene molecules lie in these channels, ordered in a head‐to‐tail fashion and linked to the bisphthalimide framework by C—H?O and C—H?π(arene) hydrogen bonds. 相似文献
16.
Paul E. Kruger Philip R. Mackie Mark Nieuwenhuyzen 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):e532-e532
The title compound, C6HCl3N2O4, is an intermediate in the synthesis of 1,3,5‐trichloro‐2,4,6‐trinitrobenzene. The crystal structure at 153 K shows no major deviations from the previously reported structure at 295 K other than the expected contraction of the a and c axes and, correspondingly, the β angle. 相似文献
17.
Arjan N. Westra Catharine Esterhuysen Klaus R. Koch 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(8):m395-m398
In the title compounds, trans‐[PtI2(C11H14N2OS)2], (I), and trans‐[PtBr2(C11H14N2OS)2], (II), respectively, intramolecular N—H⋯O (propylamine side) hydrogen bonds in the potentially bidentate thiourea ligands lock the carbonyl O atoms into six‐membered rings, determining the S‐monodentate mode of coordination of these ligands. Intramolecular N—H⋯X (X is I or Br) interactions (benzoylamine side) lead to slight distortions of the PtII coordination spheres from ideal square‐planar geometry. The PtII ion is located on an inversion centre in both structures. 相似文献
18.
Prabodhika Mallikaratchy Richard E. Norman Frank R. Fronczek Thomas Junk 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(10):o571-o574
All three title compounds, prepared from bis(3,5‐dimethyl‐2‐nitrophenyl)ditellurium, exhibit high degrees of intramolecular Te—O coordination. Their Te—O distances increase in the order C8H8BrNOTe < C8H8BrNO2Te < C8H8Br3NO2Te, with distances of 2.165 (3), 2.306 (1) and 2.423 (6) Å, respectively, indicating that C8H8BrNOTe may be more aptly described as 1‐bromo‐4,6‐dimethyl‐2,1,3‐benzoxatellurazole. 相似文献
19.
Viktor Vrbel Jozef Lehotay Drahomír Oktavec tefan Marchalín 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1073-1074
The crystal structure of the title compound, C20H23N3O7, consists of relatively isolated molecules. The substituted 1,4‐dihydropyridine ring adopts a flattened boat conformation. Both ester groups, at positions 3 and 5, have cis,cis geometry. The phenyl ring is nearly planar and is approximately perpendicular to the 1,4‐dihydropyridine ring (dihedral angle 87.70°). 相似文献
20.
Rodolfo Moreno‐Fuquen Eustaquio Vinicius Ribeiro de Castro Margarita Moreno Regina Helena De Almeida Santos Angela Marcela Montao 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(2):206-207
In the title co‐crystal, C7H5NO4·C5H4N2O3, the two components are linked by an intermolecular hydrogen bond between the O—H and N—O groups [O?O 2.577 (3) Å]. The interplanar angle between the planes of the rings of the molecules is 5.3 (2)°. The rings are stacked in the crystal with a mean interplanar distance of 3.279 (3) Å. 相似文献