Information card for entry 2237521

Structure parameters

• Chemical name: (3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl){3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizin-1-yl}methanone
• Formula: C21 H21 N5 O2
• Calculated formula: C21 H21 N5 O2
• SMILES: c1(cccc2c(cc(C(=O)n3c(cc(C)n3)C)n12)C(=O)n1c(cc(C)n1)C)C
• Title of publication: (3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl){3-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)carbonyl]-5-methylindolizin-1-yl}methanone
• Authors of publication: Song, Xiang-Yun; Gu, Wei-Jin; Jiang, Yu-Liang; Wang, Bing-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o450
• a: 19.7286 ± 0.0011 Å
• b: 11.5659 ± 0.0014 Å
• c: 17.8088 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4063.6 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes