Information card for entry 2232729

Structure parameters

• Chemical name: 2-[(3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]indan-1,3-dione
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: O=C1C(=C\c2c(nn(c2C)c2ccccc2)C)/C(=O)c2c1cccc2
• Title of publication: 2-[(3,5-Dimethyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]indan-1,3-dione
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Khan, Salman A.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3419
• a: 14.6655 ± 0.0003 Å
• b: 7.8902 ± 0.0002 Å
• c: 28.6651 ± 0.0007 Å
• α: 90°
• β: 98.251 ± 0.001°
• γ: 90°
• Cell volume: 3282.61 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes