Information card for entry 2218605

Structure parameters

• Chemical name: 3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-\ 2,6-dimethylpyridine tetrahydrofuran solvate
• Formula: C33 H35 Cl2 N5 O3
• Calculated formula: C33 H35 Cl2 N5 O3
• SMILES: c1(c(C)nc(C)c(C2=NN([C@@H](C2)c2ccc(cc2)Cl)C(=O)C)c1)C1=NN([C@@H](C1)c1ccc(cc1)Cl)C(=O)C.C1CCCO1.c1(c(C)nc(C)c(C2=NN([C@H](C2)c2ccc(cc2)Cl)C(=O)C)c1)C1=NN([C@H](C1)c1ccc(cc1)Cl)C(=O)C.C1CCCO1
• Title of publication: 3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-2,6-dimethylpyridine tetrahydrofuran solvate
• Authors of publication: Qian, Qun; Zhang, Jun; Zhang, Min; He, Xiang; Xia, YiBen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1334
• a: 16.888 ± 0.003 Å
• b: 11.18 ± 0.002 Å
• c: 17.313 ± 0.004 Å
• α: 90°
• β: 98.69 ± 0.03°
• γ: 90°
• Cell volume: 3231.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes