Information card for entry 2220361

Structure parameters

• Chemical name: 1-Methyl-7-(4-nitrophenyl)-3-phenylpyrazolo[3,4-<i>b</i>]pyrrolo[3,4- <i>d</i>]pyridine-6,8(3<i>H</i>,7<i>H</i>)-dione
• Formula: C21 H13 N5 O4
• Calculated formula: C21 H13 N5 O4
• SMILES: c1(c2c(n(c3ccccc3)n1)ncc1C(=O)N(C(=O)c21)c1ccc(cc1)N(=O)=O)C
• Title of publication: 1-Methyl-7-(4-nitrophenyl)-3-phenylpyrazolo[3,4-<i>b</i>]pyrrolo[3,4-<i>d</i>]pyridine-6,8(3<i>H</i>,7<i>H</i>)-dione
• Authors of publication: Sabino, Jose R.; Oliveira, Cecília M. A.; Fraga, Carlos A. M.; Barreiro, Eliezer J.; Oliveira, Valéria de; Menegatti, Ricardo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2356
• a: 9.677 ± 0.002 Å
• b: 12.141 ± 0.003 Å
• c: 17.438 ± 0.004 Å
• α: 90°
• β: 119.451 ± 0.016°
• γ: 90°
• Cell volume: 1784 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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 significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes