Information card for entry 2211732

Structure parameters

• Chemical name: 2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)isoindoline- 1,3-dione
• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: O=C1N(C(=O)c2c1cccc2)c1c(n(n(c1=O)c1ccccc1)C)C
• Title of publication: 2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)isoindoline-1,3-dione
• Authors of publication: Li, Jian; Liang, Zu-Pei; Ma, Yong-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o28 - o29
• a: 13.96 ± 0.003 Å
• b: 15.948 ± 0.003 Å
• c: 7.3536 ± 0.0014 Å
• α: 90°
• β: 102.358 ± 0.003°
• γ: 90°
• Cell volume: 1599.2 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes