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1.
Meng-Ying Sun Su-Xiang Wu Xin-Bo Zhou Jian-Ming Gu Xiu-Rong Hu 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(4):291-296
Regorafenib {systematic name: 4‐[4‐({[4‐chloro‐3‐(trifluoromethy)phenyl]carbamoyl}amino)‐3‐fluorophenoxy]‐1‐methylpyridine‐2‐carboxamide}, C21H15ClF4N4O3, is a potent anticancer and anti‐angiogenic agent that possesses various activities on the VEGFR, PDGFR, raf and/or flt‐3 kinase signaling molecules. The compound has been crystallized as polymorphic form I and as the monohydrate, C21H15ClF4N4O3·H2O. The regorafenib molecule consists of biarylurea and pyridine‐2‐carboxamide units linked by an ether group. A comparison of both forms shows that they differ in the relative orientation of the biarylurea and pyridine‐2‐carboxamide units, due to different rotations around the ether group, as measured by the C—O—C bond angles [119.5 (3)° in regorafenib and 116.10 (15)° in the monohydrate]. Meanwhile, the conformational differences are reflected in different hydrogen‐bond networks. Polymorphic form I contains two intermolecular N—H…O hydrogen bonds, which link the regorafenib molecules into an infinite molecular chain along the b axis. In the monohydrate, the presence of the solvent water molecule results in more abundant hydrogen bonds. The water molecules act as donors and acceptors, forming N—H…O and O—H…O hydrogen‐bond interactions. Thus, R42(28) ring motifs are formed, which are fused to form continuous spiral ring motifs along the a axis. The (trifluoromethyl)phenyl rings protrude on the outside of these motifs and interdigitate with those of adjacent ring motifs, thereby forming columns populated by halogen atoms. 相似文献
2.
Akiko Hori Yuta Inoue Hidetaka Yuge 《Acta Crystallographica. Section C, Structural Chemistry》2011,67(5):o154-o156
4‐Chloro‐5‐(2‐phenoxyethoxy)phthalonitrile, C16H11ClN2O2, (I), and 4‐chloro‐5‐[2‐(pentafluorophenoxy)ethoxy]phthalonitrile, C16H6ClF5N2O2, (II), show different types of electrostatic interaction. In (I), the phenoxy and phthalonitrile (benzene‐1,2‐dicarbonitrile) moieties are well separated in an open conformation and intermolecular C—H...π interactions are observed in the crystal packing. On the other hand, in (II), the pentafluorophenoxy moiety interacts closely with the Cl atom to form a folded conformation containing an intramolecular halogen–π interaction. 相似文献
3.
Bin Li Yu‐Ming Lan Chi‐Tung Hsu Zhen‐Long Liu Hai‐Bin Song Chao Wu Hua‐Zheng Yang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):o122-o126
The structures of methyl 5‐[2‐chloro‐4‐(trifluoromethyl)phenoxy]‐2‐nitrobenzoate, C15H9ClF3N3O5, (I), methyl 2‐chloro‐5‐[3‐methyl‐2,6‐dioxo‐4‐(trifluoromethyl)‐1,2,3,6‐tetrahydropyrimidin‐1‐yl]benzoate, C14H10ClF3N2O4, (II), and 2‐[4‐chloro‐2‐fluoro‐5‐(prop‐2‐ynyloxy)phenyl]‐4‐(trifluoromethyl)piperidine‐2,6‐dione, C15H10ClF4NO3, (III), are similar in their dihedral angles and in the distances between the farthest two atoms. There are two independent molecules in the structure of (I). The dihedral angles between the two aromatic rings in each molecule in (I), between the benzene and tetrahydropyrimidine rings in (II), and between the benzene ring and the five‐atom planar portion of the piperidine‐2,6‐dione ring in (III) are 80.78 (11)/89.75 (11), 89.13 (9) and 87.52 (13)°, respectively. The distances between the farthest two atoms, viz. O⋯F in the two molecules of (I), and Cl⋯F in (II) and (III), are 11.763 (7)/11.953 (6), 10.734 (10) and 10.889 (9) Å, respectively. In all three crystal structures, the molecules are linked to generate sheets of molecules via C—H⋯O interactions. 相似文献
4.
Waseeq Ahmad Siddiqui Saeed Ahmad Muhammad Ilyas Tariq Hamid Latif Siddiqui Masood Parvez 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(1):o4-o6
The structures of N‐(2‐chlorophenyl)‐4‐hydroxy‐2‐methyl‐2H‐1,2‐benzothiazine‐3‐carboxamide 1,1‐dioxide and N‐(4‐chlorophenyl)‐4‐hydroxy‐2‐methyl‐2H‐1,2‐benzothiazine‐3‐carboxamide 1,1‐dioxide, both C16H13ClN2O4S, are stabilized by extensive intramolecular hydrogen bonds. The 4‐chloro derivative forms dimeric pairs of molecules lying about inversion centres as a result of intermolecular N—H...O hydrogen bonds, forming 14‐membered rings representing an R22(14) motif; the 2‐chloro derivative is devoid of any such intermolecular hydrogen bonds. The heterocyclic thiazine rings in both structures adopt half‐chair conformations. 相似文献
5.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(4):513-522
J147 [N‐(2,4‐dimethylphenyl)‐2,2,2‐trifluoro‐N′‐(3‐methoxybenzylidene)acetohydrazide] has recently been reported as a promising new drug for the treatment of Alzheimer's disease. The X‐ray structures of seven new 1,4‐diaryl‐5‐trifluoromethyl‐1H‐1,2,3‐triazoles, namely 1‐(3,4‐dimethylphenyl)‐4‐phenyl‐5‐trifluoromethyl‐1H‐1,2,3‐triazole (C17H14F3N3, 1 ), 1‐(3,4‐dimethylphenyl)‐4‐(3‐methoxyphenyl)‐5‐trifluoromethyl‐1H‐1,2,3‐triazole (C18H16F3N3O, 2 ), 1‐(3,4‐dimethylphenyl)‐4‐(4‐methoxyphenyl)‐5‐trifluoromethyl‐1H‐1,2,3‐triazole (C18H16F3N3O, 3 ), 1‐(2,4‐dimethylphenyl)‐4‐(4‐methoxyphenyl)‐5‐trifluoromethyl‐1H‐1,2,3‐triazole (C18H16F3N3O, 4 ), 1‐[2,4‐bis(trifluoromethyl)phenyl]‐4‐(3‐methoxyphenyl)‐5‐trifluoromethyl‐1H‐1,2,3‐triazole (C18H10F9N3O, 5 ), 1‐(3,4‐dimethoxyphenyl)‐4‐(3,4‐dimethoxyphenyl)‐5‐trifluoromethyl‐1H‐1,2,3‐triazole (C19H18F3N3O4, 6 ) and 3‐[4‐(3,4‐dimethoxyphenyl)‐5‐(trifluoromethyl)‐1H‐1,2,3‐triazol‐1‐yl]phenol (C17H14F3N3O3, 7 ), have been determined and compared to that of J147 . B3LYP/6‐311++G(d,p) calculations have been performed to determine the potential surface and molecular electrostatic potential (MEP) of J147 , and to examine the correlation between hydrazone J147 and the 1,2,3‐triazoles, both bearing a CF3 substituent. Using MEPs, it was found that the minimum‐energy conformation of 4 , which is nearly identical to its X‐ray structure, is closely related to one of the J147 seven minima. 相似文献
6.
7.
Naiem Ahmad Wani Vivek Kumar Gupta Rajni Kant Subrayashastry Aravinda Rajkishor Rai 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(8):776-779
The crystal structure of N‐[(1‐{2‐oxo‐2‐[2‐(pyrazin‐2‐ylcarbonyl)hydrazin‐1‐yl]ethyl}cyclohexyl)methyl]pyrazine‐2‐carboxamide monohydrate (Pyr‐Gpn‐NN‐NH‐Pyr·H2O), C19H23N7O3·H2O, reveals an unusual trans–gauche (tg−) conformation for the gabapentin (Gpn) residue around the Cγ—Cβ (θ1) and Cβ—Cα (θ2) bonds. The molecular conformation is stabilized by intramolecular N—H...N hydrogen bonds and weak C—H...O interactions. The packing of the molecules in the crystal lattice shows a network of strong N—H...O and O—H...O hydrogen bonds together with weak C—H...O and π–π inteactions. 相似文献
8.
Jn Moncol Klaudia Jomov Mria Porubsk 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(4):m85-m89
The title compounds, bis(μ‐3,5‐dichloro‐2‐oxidobenzoato)‐κ3O1,O2:O2;κ3O2:O1,O2‐bis[(3,5‐dichloro‐2‐hydroxybenzoic acid‐κO1)(1,10‐phenanthroline‐κ2N,N′)copper(II)], [Cu2(C7H2Cl2O3)2(C7H4Cl2O3)2(C12H8N2)2], (I), and bis(μ‐5‐chloro‐2‐oxidobenzoato)‐κ3O1,O2:O1;κ3O1:O1,O2‐bis[(5‐chloro‐2‐hydroxybenzoic acid‐κO1)(1,10‐phenanthroline‐κ2N,N′)copper(II)] ethanol monosolvate, [Cu2(C7H3ClO3)2(C7H5ClO3)2(C12H8N2)2]·C2H6O, (II), contain centrosymmetric dinuclear complex molecules in which Cu2+ cations are surrounded by a chelating 1,10‐phenanthroline ligand, a chelating 3,5‐dichloro‐2‐oxidobenzoate or 5‐chloro‐2‐oxidobenzoate anionic ligand and a monodentate 3,5‐dichloro‐2‐hydroxybenzoic acid or 5‐chloro‐2‐hydroxybenzoic acid ligand. The chelating benzoate ligand also bridges to the other Cu2+ ion in the molecule, but the O atom involved in the bridge is different in the two complexes, being the phenolate O atom in (I) and a carboxylate O atom in (II). The bridge completes a 4+1+1 axially elongated tetragonal–bipyramidal arrangement about each Cu2+ cation. The complex molecules of both compounds are linked into one‐dimensional supramolecular chains through O—H...O hydrogen bonds. 相似文献
9.
Krishnan Ravikumar Balasubramanian Sridhar 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(2):m35-m39
The crystal structures of granisetron [systematic name: 1‐methyl‐N‐(9‐methyl‐9‐azabicyclo[3.3.1]nonan‐7‐yl)indazole‐3‐carboxamide], C18H24N4O, (I), an antinauseant and antiemetic agent, and its CoII complex, diaqua[1‐methyl‐N‐(9‐methyl‐9‐azoniabicyclo[3.3.1]nonan‐7‐yl)indazole‐3‐carboxamide]cobalt(II) tetrachloride dodecahydrate, [Co(C18H25N4O)2(H2O)2]Cl4·12H2O, (II), have been determined by X‐ray diffraction. The granisetron molecule is in an extended conformation in both structures. Twisting of the central carboxamide group facilitates the CoII coordination in (II). The CoII atom is located on an inversion centre. The azabicyclononane ring adopts a chair–boat conformation in both structures. The molecules in (I) are linked into centrosymmetric dimers and form tetracyclic rings through C—H...O hydrogen‐bonding interactions. The simultaneous presence of free chloride ions in conjunction with a number of hydration water molecules in (II) provides interesting hydrogen‐bond patterns. This study can aid in the investigation of the properties of metal complexes with active pharmaceuticals in which the drug molecules play the role of a ligand. 相似文献
10.
Orde Q. Munro Colin Wilson 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(11):o535-o539
The crystal structures of two symmetrical pyridine‐2‐carboxamides, namely N,N′‐(propane‐1,3‐diyl)bis(pyridine‐2‐carboxamide), C15H16N4O2, (I), and N,N′‐(butane‐1,4‐diyl)bis(pyridine‐2‐carboxamide), C16H18N4O2, (II), exhibit extended hydrogen‐bonded sequences involving their amide groups. In (I), conventional bifurcated amide–carbonyl (N—H)...O hydrogen bonding favours the formation of one‐dimensional chains, the axes of which run parallel to [001]. Unconventional bifurcated pyridine–carbonyl C—H...O hydrogen bonding links adjacent one‐dimensional chains to form a `porous' three‐dimensional lattice with interconnected, yet unfilled, voids of 60.6 (2) Å3 which combine into channels that run parallel to, and include, [001]. 4% of the unit‐cell volume of (I) is vacant. Compound (II) adopts a Z‐shaped conformation with inversion symmetry, and exhibits an extended structure comprising one‐dimensional hydrogen‐bonded chains along [100] in which individual molecules are linked by complementary pairs of amide N—H...O hydrogen bonds. These hydrogen‐bonded chains interlock viaπ–π interactions between pyridine rings of neighbouring molecules to form sheets parallel with (010); each sheet is one Z‐shaped molecule thick and separated from the next sheet by the b‐axis dimension [7.2734 (4) Å]. 相似文献
11.
Anthony Linden A. S. Muhammad Sofian C. Kuan Lee 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(12):o711-o714
At 160 K, the glucopyranosyl ring in 1,6‐dichloro‐1,6‐dideoxy‐β‐d ‐fructofuranosyl 4‐chloro‐4‐deoxy‐α‐d ‐glucopyranoside monohydrate, C12H19Cl3O8·H2O, has a near ideal 4C1 chair conformation, while the fructofuranosyl ring has a 4T3 conformation. The conformation of the sugar molecule is quite different to that of sucralose, particularly in the conformation about the glycosidic linkage, which affects the observed pattern of intramolecular hydrogen bonds. A complex series of intermolecular hydrogen bonds links the sugar and water molecules into an infinite three‐dimensional framework. 相似文献
12.
Ana María Atria Ricardo Baggio María Teresa Garland Piedad Corts 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(7):m311-m314
The three title compounds, namely 4‐phenyl‐1H‐imidazolium hexa‐μ2‐chloro‐chloro‐μ4‐oxo‐tris(4‐phenyl‐1H‐imidazole‐κN1)tetracopper(II) monohydrate, (C9H9N2)[Cu4Cl7O(C9H8N2)3]·H2O, hexa‐μ2‐chloro‐μ4‐oxo‐tetrakis(pyridine N‐oxide‐κO)tetracopper(II), [Cu4Cl6O(C5H5NO)4], and hexa‐μ2‐chloro‐tetrakis(2‐methyl‐1H‐imidazole‐κN1)‐μ4‐oxo‐tetracopper(II) methanol trisolvate, [Cu4Cl6O(C4H6N2)4]·3CH4O, exhibit the same Cu4OCl6 framework, where the O atom at the centre of an almost regular tetrahedron bridges four copper cations at the corners. This group is in turn surrounded by a Cl6 octahedron, leading to a rather globular species. This special arrangement of the CuII cations results in a diversity of magnetic behaviours. 相似文献
13.
Dan Wu Na Qin Qi‐Kui Liu Jian‐Ping Ma Yu‐Bin Dong 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(6):m156-m160
The new ether‐bridged dipyridyl ligand 1,2‐bis[4‐(pyridin‐3‐yl)phenoxy]ethane (L) has been used to synthesize three isostructural centrosymmetric binuclear HgII macrocycles, namely bis{μ‐1,2‐bis[4‐(pyridin‐3‐yl)phenoxy]ethane‐κ2N:N′}bis[dichloridomercury(II)], [Hg2Cl4(C24H20N2O2)2], and the bromido, [Hg2Br4(C24H20N2O2)2], and iodido, [Hg2I4(C24H20N2O2)2], analogues. The Hg atoms adopt a highly distorted tetrahedral coordination environment consisting of two halides and two pyridine N‐donor atoms from two bridging ligands. In the solid state, the macrocycles form two‐dimensional sheets in the bc plane through noncovalent Hg...X and X...X (X = Cl, Br and I) interactions. 相似文献
14.
Valeska Gerhardt Maya Tutughamiarso Michael Bolte 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(2):o92-o98
Hydantoin‐5‐acetic acid [2‐(2,5‐dioxoimidazolidin‐4‐yl)acetic acid] and orotic acid (2,6‐dioxo‐1,2,3,6‐tetrahydropyrimidine‐4‐carboxylic acid) each contain one rigid acceptor–donor–acceptor hydrogen‐bonding site and a flexible side chain, which can adopt different conformations. Since both compounds may be used as coformers for supramolecular complexes, they have been crystallized in order to examine their conformational preferences, giving solvent‐free hydantoin‐5‐acetic acid, C5H6N2O4, (I), and three crystals containing orotic acid, namely, orotic acid dimethyl sulfoxide monosolvate, C5H4N2O4·C2H6OS, (IIa), dimethylammonium orotate–orotic acid (1/1), C2H8N+·C5H3N2O4−·C5H4N2O4, (IIb), and dimethylammonium orotate–orotic acid (3/1), 3C2H8N+·3C5H3N2O4−·C5H4N2O4, (IIc). The crystal structure of (I) shows a three‐dimensional network, with the acid function located perpendicular to the ring. Interestingly, the hydroxy O atom acts as an acceptor, even though the carbonyl O atom is not involved in any hydrogen bonds. However, in (IIa), (IIb) and (IIc), the acid functions are only slightly twisted out of the ring planes. All H atoms of the acidic functions are directed away from the rings and, with respect to the carbonyl O atoms, they show an antiperiplanar conformation in (I) and synperiplanar conformations in (IIa), (IIb) and (IIc). Furthermore, in (IIa), (IIb) and (IIc), different conformations of the acid O=C—C—N torsion angle are observed, leading to different hydrogen‐bonding arrangements depending on their conformation and composition. 相似文献
15.
Seik Weng Ng 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):e86-e87
The Sn atom in catena‐poly[triphenyltin(IV)‐μ‐(3‐ureidopropionato‐O1:O3)], [Sn(C6H5)3(C4H7N2O3)]n, is five‐coordinate and has a trans‐C3SnO2 trigonal‐bipyrmidal geometry arising from bridging through the O atom of the ureido fragment of an adjacent carboxylate group. Infinite chains propagate helically along the c axis and adjacent chains are linked by N—H?O [N?O 2.851 (4) Å] hydrogen bonds into layers. 相似文献
16.
Markus Pietsch Martin Nieger Michael Gütschow 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(3):o147-o151
The title compounds, tert‐butyl 6‐benzyl‐2‐(3,3‐diethylureido)‐4,5,6,7‐tetrahydrothieno[2,3‐c]pyridine‐3‐carboxylate, C24H33N3O3S, (I), 7‐benzyl‐2‐diethylamino‐5,6,7,8‐tetrahydro‐3‐oxa‐9‐thia‐1,7‐diazafluoren‐4‐one, C20H23N3O2S, (II), and N‐(7‐benzyl‐4‐oxo‐5,6,7,8‐tetrahydro‐4H‐3,9‐dithia‐1,7‐diazafluoren‐2‐yl)benzamide, C23H19N3O2S2, (III), form monoclinic crystal systems. In (I) and (II), the molecules are linked into a three‐dimensional framework by weak intermolecular C—H⋯O=C hydrogen bonds, whereas in (III) stronger intermolecular N—H⋯O=C interactions are observed. The conformation of (I) is further stabilized by an intramolecular N—H⋯O=C hydrogen bond, which effects the planarity of the ureidothiophenecarboxylate moiety. 相似文献
17.
18.
Andreas Lemmerer 《Acta Crystallographica. Section C, Structural Chemistry》2020,76(8):746-752
A series of five binary complexes, i.e. three cocrystals and two molecular salts, using 2‐chloro‐4‐nitrobenzoic acid as a coformer have been produced with five commonly available compounds, some of pharmaceutical relevance, namely, 2‐chloro‐4‐nitrobenzoic acid–isonicotinamide (1/1), C7H4ClNO4·C6H6N2O, 2‐chloro‐4‐nitrobenzoic acid–3,3‐diethylpyridine‐2,4(1H,3H)‐dione (2/1), 2C7H4ClNO4·C9H13NO2, 2‐chloro‐4‐nitrobenzoic acid–pyrrolidin‐2‐one (1/1), C7H4ClNO4·C4H7NO, 2‐carboxypiperidinium 2‐chloro‐4‐nitrobenzoate, C6H12NO2?·C7H3ClNO4?, and (2‐hydroxyethyl)ammonium 2‐chloro‐4‐nitrobenzoate, C2H8NO+·C7H3ClNO4?. The coformer falls under the classification of a `generally regarded as safe' compound. All five complexes make use of a number of different heteromeric hydrogen‐bonded interactions. Intermolecular potentials were evaluated using the CSD‐Materials module. 相似文献
19.
Petra Drevenek Ivan Leban Iztok Turel Gerald Giester Ekkehart Tillmanns 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(9):m376-m378
The X‐ray structure analysis of the title compound, chloro[1‐cyclopropyl‐6‐fluoro‐1,4‐dihydro‐4‐oxo‐7‐(piperazin‐4‐ium‐1‐yl)‐3‐quinolinecarboxylate‐κ2O3,O4](1,10‐phenanthroline‐κ2N,N′)copper chloride dihydrate, [CuCl(C17H18FN3O3)(C12H8N2)]Cl·2H2O or [CuCl(cfH)(phen)]Cl·2H2O, where cfH is 1‐cyclopropyl‐6‐fluoro‐1,4‐dihydro‐4‐oxo‐7‐(piperazin‐4‐ium‐1‐yl)‐3‐quinolinecarboxylate and phen is 1,10‐phenanthroline, shows that the geometry around the Cu ion is a slightly distorted square pyramid. Two O atoms of the carbonyl and carboxyl groups of ciprofloxacin and two N atoms of 1,10‐phenanthroline are coordinated to the metal centre in the equatorial plane, and a Cl− ion is coordinated at the apical position. Extensive intermolecular hydrogen bonding produces a supramolecular structure that consists of alternating six‐ and 12‐membered rings. 相似文献
20.
David R. Amspacher Carol Z. Blanchard Marcelo C. Saraiva Grover L. Waldrop Robert M. Strongin Frank R. Fronczek 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):e305-e306
The title compound, C23H33N2O7PS, has its phosphonoacetate carbonyl group rotated slightly out of the plane of the ureido ring, with a C—N—C—O torsion angle of ?6.9 (4)°. The sulfur‐containing ring has an envelope conformation, while the ureido ring is nearly planar. 相似文献