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1.
Christopher Glidewell John N. Low James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):1462-1464
In the title compound, 2‐(2‐nitrophenylthio)‐1,2‐benzothiazol‐3(2H)‐one 1,1‐dioxide, 2‐O2NC6H4S(C7H4NO3S) or C13H8N2O5S2, the planes of the saccharin and nitrophenylthiolate portions are almost orthogonal. The molecules are linked by C—H?O=S hydrogen bonds [C?O 3.308 (3) Å, H?O 2.44 Å and C—H?O 155°] into cyclic centrosymmetric R22(16) dimers, reinforced by aromatic π?π stacking interactions between the nitrated aryl rings. 相似文献
2.
Masood Parvez Sumaira Umbreen Farzana Latif Ansari 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(6):o298-o301
In the structures of 2‐(4‐chlorophenyl)‐4‐(2‐hydroxyphenyl)‐2,3‐dihydro‐1,5‐benzothiazepine, C21H16ClNOS, 4‐(2‐hydroxyphenyl)‐2‐(4‐tolyl)‐2,3‐dihydro‐1,5‐benzothiazepine, C22H19NOS, and 4‐(2‐hydroxyphenyl)‐2‐(3‐methoxyphenyl)‐2,3‐dihydro‐1,5‐benzothiazepine, C22H19NO2S, the central seven‐membered heterocyclic rings adopt twist‐boat conformations in which the N atoms are involved in strong intramolecular hydrogen bonds with the hydroxyl H atoms, resulting in six‐membered rings. 相似文献
3.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(12):e586-e586
The structure of the title compound, C12H12N2O2S, (I), comprises molecules that form dimers via N—H?N hydrogen‐bonding interactions and then construct the overall network through N—H?O associations. The dihedral angle between the phenyl and thiazole rings is 42.41 (6)°. 相似文献
4.
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
5.
Elizabeth J. MacLean Simon J. Teat Dorcas M. M. Farrell George Ferguson Christopher Glidewell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o470-o473
The title compound, meso‐5,7,7,12,14,14‐hexamethyl‐4,11‐diaza‐1,8‐diazoniacyclotetradecane bis(3‐carboxy‐5‐nitrobenzoate), C16H38N42+·2C8H4NO6?, is a salt in which the cation is present as two configurational isomers, disordered across a common centre of inversion in P, with occupancies of 0.847 (3) and 0.153 (3). The anions are linked into chains by a single O—H?O hydrogen bond [H?O 1.71 Å, O?O 2.5063 (15) Å and O—H?O 156°] and the cations link these anion chains into sheets by means of a range of N—H?O hydrogen bonds [H?O 1.81–2.53 Å, N?O 2.718 (5)–3.3554 (19) Å and N—H?O 146–171°]. 相似文献
6.
Christopher Glidewell John N. Low Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(1):o15-o18
2‐Amino‐5‐nitrothiazole crystallizes from solution in ethanol as a monosolvate, C3H3N3O2S·C2H6O, in which the thiazole component has a strongly polarized molecular–electronic structure. The thiazole molecules are linked into centrosymmetric dimers by paired N—H⋯N hydrogen bonds [H⋯N = 2.09 Å, N⋯N = 2.960 (6) Å and N—H⋯N = 169°], and these dimers are linked by the ethanol molecules, via a two‐centred N—H⋯O hydrogen bond [H⋯O = 1.98 Å, N⋯O = 2.838 (5) Å and N—H⋯O = 164°] and a planar asymmetric three‐centred O—H⋯(O)2 hydrogen bond [H⋯O = 2.07 and 2.53 Å, O⋯O = 2.900 (5) and 3.188 (5) Å, O—H⋯O = 169 and 136°, and O⋯H⋯O = 55°], into sheets built from alternating (8) and (38) rings. These sheets are triply interwoven. 相似文献
7.
L. Vijayalakshmi V. Parthasarathi Vipul Vora Bhavik Desai Anamik Shah 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):817-818
In the title salt, C5H12N+·C29H23O6?, both benzopyran systems are planar. Intermolecular N—H?O hydrogen bonds and a short O—H?O intramolecular hydrogen bond are observed in the structure. 相似文献
8.
Christopher Glidewell John N. Low Susan A. McWilliam Janet M. S. Skakle James L. Wardell 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(2):o100-o102
Molecules of the title compound (systematic name: 2‐amino‐3‐bromo‐5‐nitrobenzonitrile), C7H4BrN3O2, are linked by N—H?N and N—H?O hydrogen bonds [H?N 2.19 Å, N?N 3.019 (4) Å and N—H?N 157°, and H?O 2.17 Å, N?O 2.854 (3) Å and N—H?O 134°] to form (10) sheets built from alternating R(12) and R(36) rings, both of which are centrosymmetric. 相似文献
9.
Daniel E. Lynch Ian McClenaghan 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(7):830-832
The structure of the title compound, C9H8N4, comprises non‐planar molecules that associate via pyrimidine N—H?N dimer R(8) hydrogen‐bonding associations [N?N 3.1870 (17) Å] and form linear hydrogen‐bonded chains via a pyrimidine N—H?N(pyridyl) interaction [N?N 3.0295 (19) Å]. The dihedral angle between the two rings is 24.57 (5)°. The structure of the 1:1 adduct with 4‐aminobenzoic acid, C9H8N4·C7H7NO2, exhibits a hydrogen‐bonding network involving COOH?N(pyridyl) [O?N 2.6406 (17) Å], pyrimidine N—H?N [N?N 3.0737 (19) and 3.1755 (18) Å] and acid N—H?O interactions [N?O 3.0609 (17) and 2.981 (2) Å]. The dihedral angle between the two linked rings of the base is 38.49 (6)° and the carboxylic acid group binds to the stronger base group in contrast to the (less basic) complementary hydrogen‐bonding site. 相似文献
10.
Jacek Zaleski Grzegorz Spaleniak Janusz B. Kyzio 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(9):o627-o629
The geometries of the thiazole ring and the nitramino groups in N‐(3H‐thiazol‐2‐ylidene)nitramine, C3H3N3O2S, (I), and N‐methyl‐N‐(thiazol‐2‐yl)nitramine, C4H5N3O2S, (II), are very similar. The nitramine group in (II) is planar and twisted along the C—N bond with respect to the thiazole ring. In both structures, the asymmetric unit includes two practically equal molecules. In (I), the molecules are arranged in layers connected to each other by N—H⋯N and much weaker C—H⋯O hydrogen bonds. In the crystal structure of (II), the molecules are arranged in layers bound to each other by both weak C—H⋯O hydrogen bonds and S⋯O dipolar interactions. 相似文献
11.
Md. Badruz Zaman Masaaki Tomura Yoshiro Yamashita 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):621-624
The title compounds, 4,4′‐(ethyne‐1,2‐diyl)dipyridinium bis(squarate), C12H10N22+·2C4HO4?, and 4,4′‐(ethene‐1,2‐diyl)dipyridinium bis(squarate), C12H12N22+·2C4HO4?, are isomorphous and crystallize in space group P. The cocrystals contain linear hydrogen‐bonded molecular tape structures along the [120] direction. The squarate monoanions form a ten‐membered dimer linked by two intermolecular O—H?O hydrogen bonds. Each component molecule forms a segregated stack along the c axis. The bond lengths of the squarate monoanion indicate delocalization of the enolate anion. 相似文献
12.
Süheyla
zbey Nesrin Gkhan 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(10):o737-o739
A new type of benzothiazolinone derivative with potential pharmacological activity, viz. 6‐(3,4‐difluorobenzoyl)‐3‐[2‐(4‐pyridyl)ethyl]‐1,3‐benzothiazol‐2(3H)‐one, C21H14F2N2O2S, has been prepared and studied by NMR, IR and single‐crystal X‐ray diffraction techniques. The molecule is not planar, the pyridine and difluorobenzene moieties being located above and below the benzothiazole ring system. The carbonyl O atoms are involved in an intramolecular hydrogen‐bond‐type interaction. 相似文献
13.
Ning‐Hai Hu Katsuyuki Aoki Adegboye O. Adeyemo George N. Williams 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1064-1066
In the title compound, 3‐[(4‐amino‐2‐methyl‐5‐pyrimidin‐1‐io)methyl]‐5‐(2‐hydroxyethyl)‐4‐methylthiazolium(2+) bis(tetrafluoroborate), C12H18N4OS2+·2BF4?, the divalent thiamine cation (in the F conformation) is associated with BF4? anions via two characteristic bridging interactions between the thiazolium and pyrimidinium rings, i.e. C—H?BF4??pyrimidinium and N—H?BF4??thiazolium interactions. Thiamine molecules are linked by N—H?O hydrogen bonds to form a helical chain structure. 相似文献
14.
Cui Rong Sun Zhi Min Jin 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(10):o600-o601
In the title complex, 1,4‐diazoniabicyclo[2.2.2]octane bis(hydrogen maleate), C6H14N22+·2C4H3O4?, the C4H3O4? and C6H14N22+ ions, derived from maleic acid and 1,4‐diazabicyclo[2.2.2]octane, respectively, are disordered across a mirror plane in space group Cmc21, and they are linked by two nearly linear N—H?O hydrogen bonds, with N?O distances of 2.662 (3) and 2.614 (4) Å, and N—H?O angles of 173°. The crystal structure consists of sheets with reticulations of 3.3792 (4) Å in stratum and 7.3892 (8) Å in width. The sheets are linked by C—H?O hydrogen bonds. 相似文献
15.
Jrg Schrder Herbert Wenzel Hans‐Georg Stammler Anja Stammler Beate Neumann Harald Tschesche 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(5):593-596
The title compounds, (2S)‐N‐[5‐(4‐chlorophenyl)‐2,3‐dihydro‐6H‐1,3,4‐thiadiazin‐2‐ylidene]‐2‐[(phenylsulfonyl)amino]propanamide, C18H17ClN4O3S2, (I), (2R)‐N‐[5‐(4‐fluorophenyl)‐6H‐1,3,4‐thiadiazin‐2‐yl]‐2‐[(phenylsulfonyl)amino]propanamide, C18H17FN4O3S2, (II), and (2S)‐N‐[5‐(5‐chloro‐2‐thienyl)‐6H‐1,3,4‐thiadiazin‐2‐yl]‐2‐[(phenylsulfonyl)amino]propanamide, C16H15ClN4O3S3, (III), are potent inhibitors of matrix metalloproteinases. In all three compounds, the thiadiazine ring adopts a screw‐boat conformation. The molecules of compound (I) show a short intramolecular NAla—H?Nexo hydrogen bond [N?N 2.661 (3) Å] and are linked into a chain along the c axis by Nendo—H?Sendo and Nendo—H?OAla hydrogen bonds [N?S 3.236 (3) and N?O 3.375 (3) Å] between neighbouring molecules. In compound (II), the molecules are connected antiparallel into a chain along the a axis by Nexo—H?OAla and NAla—H?Nendo hydrogen bonds [N?O 2.907 (6) and N?N 2.911 (6) Å]. The molecules of compound (III) are dimerized antiparallel through Nexo—H?Nendo hydrogen bonds [N?N 2.956 (7) and 2.983 (7) Å]. The different hydrogen‐bonding patterns can be explained by an amido–imino tautomerism (prototropic shift) shown by different bond lengths within the 6H‐1,3,4‐thiadiazine moiety. 相似文献
16.
Katharine F. Bowes George Ferguson Christopher Glidewell Alan J. Lough 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o467-o469
The title compound is a hydrated salt, 1,4‐diazoniabicyclo[2.2.2]octane–N‐[(hydroxyphosphinato)methyl]iminiodiacetate–water (1/1/1.5), C6H14N22+·C5H8NO7P2?·1.5H2O, in which one of the water molecules lies across a twofold rotation axis in space group P2/n. The ionic components are linked into sheets by a combination of a three‐centre N—H?(O)2 hydrogen bond and two‐centre O—H?O and N—H?O hydrogen bonds, and these sheets are pairwise linked by the water molecules into bilayers, by means of further O—H?O hydrogen bonds. 相似文献
17.
Janusz Kyzio Zdzisaw Daszkiewicz Jacek Zaleski 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(11):1401-1403
The title compound {alternatively, 3‐methyl‐2‐[oxido(oxo)hydrazono]‐2,3‐dihydro‐1,3‐thiazole}, C4H5N3O2S, was obtained by methylation of N‐(2‐thiazolyl)nitramine. The molecule lies on a mirror plane and the thiazole ring is planar, regular in shape and aromatic. The S atom participates in the aromatic sextet via an electron pair on the 3pz orbital. In the crystal, the molecules are arranged in parallel layers, bound to each other by weak C—H?O and C—H?N hydrogen bonds and by S?O dipolar interactions, with an interlayer separation of 3.23 Å. 相似文献
18.
Lesaw Siero Maria Bukowska‐Strzyewska 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(1):19-21
In the title dimeric complex, [Cu2(C4H4O4)2(C7H6N2S)4], which possesses a centre of symmetry, the Cu atoms are enclosed in a 14‐membered ring. They adopt a distorted square‐bipyramidal (4+2) coordination. The four closest donor atoms are two N atoms of 2‐aminobenzothiazole ligands and two O atoms of the succinate carboxylate groups. They form a square‐planar cis arrangement, with an average Cu—N distance of 2.003 (3) Å and Cu—O distances of 1.949 (3) and 1.965 (3) Å. Two longer Cu—O bonds of 2.709 (3) and 2.613 (3) Å involving the remaining O atoms of the carboxylate groups complete the sixfold coordination of the Cu atoms. The H atoms of each amino group of the 2‐aminobenzothiazole molecules form intra‐ and intermolecular N—H?O hydrogen bonds. A nearly perpendicular intermolecular C—H?Cg interaction (Cg is the centroid of the imidazole ring) is observed. The intramolecular Cu?Cu distance is 6.384 (2) Å. 相似文献
19.
Robert W. Janes 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(4):508-509
In the title compound, C10H9F3N5S+·Cl?, which was developed as a potential anticonvulsant, the phenyl ring, the thiadiazole ring and the guanidinium moiety are all planar. There is a dihedral angle of 48.9 (1)° between the thiadiazole and phenyl rings which prevents steric hindrance arising from the π bonds within the former, and the trifluorophenyl moiety attached to the latter. The thiadiazole and guanidinium moieties are twisted by 12.7 (2)° with respect to each other. An extensive network of hydrogen bonds, predominantly involving the chloride ion, maintains the crystal structure. 相似文献
20.
Maria Gdaniec Igor Bensemann Tadeusz Pooski 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):o735-o738
The 1:1 complexes N,N′‐bis(2‐pyridyl)benzene‐1,4‐diamine–anilic acid (2,5‐dihydroxy‐1,4‐benzoquinone) (1/1), C16H14N4·C6H4O4, (I), and N,N′‐bis(2‐pyridyl)biphenyl‐4,4′‐diamine–anilic acid (1/1), C22H18N4·C6H4O4, (II), have been prepared and their solid‐state structures investigated. The component molecules of these complexes are connected via conventional N—H?O and O—H?N hydrogen bonds, leading to the formation of an infinite one‐dimensional network generated by the cyclic motif R(9). The anilic acid molecules in both crystal structures lie around inversion centres and the observed bond lengths are typical for the neutral molecule. Nevertheless, the pyridine C—N—C angles [120.9 (2) and 120.13 (17)° for complexes (I) and (II), respectively] point to a partial H‐atom transfer from anilic aicd to the bispyridylamine, and hence to H‐atom disorder in the OHN bridge. The bispyridylamine molecules of (I) and (II) also lie around inversion centres and exhibit disorder of their central phenyl rings over two positions. 相似文献