Information card for entry 2219466

Structure parameters

• Chemical name: 3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]- 2,6-dimethylpyridine
• Formula: C29 H27 Cl2 N5 O2
• Calculated formula: C29 H27 Cl2 N5 O2
• SMILES: Clc1ccc([C@@H]2N(N=C(c3cc(c(nc3C)C)C3=NN([C@@H](C3)c3ccc(Cl)cc3)C(=O)C)C2)C(=O)C)cc1
• Title of publication: 3,5-Bis[1-acetyl-5-(4-chlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-2,6-dimethylpyridine
• Authors of publication: Qian, Qun; Zhang, Jun; Zhang, Min; He, Xiang; Xia, Yi-Ben
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1700
• a: 12.345 ± 0.003 Å
• b: 9.6763 ± 0.0019 Å
• c: 13.268 ± 0.003 Å
• α: 90°
• β: 115 ± 0.03°
• γ: 90°
• Cell volume: 1436.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes