Information card for entry 2019081

Structure parameters

• Chemical name: 7-Benzyl-3-<i>tert</i>-butyl-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-spiro[pyrazolo[3,4-<i>b</i>]pyridine-5,2'-indan]-1',3'-dione
• Formula: C31 H29 N3 O2
• Calculated formula: C31 H29 N3 O2
• SMILES: O=C1c2ccccc2C(=O)C21CN(Cc1ccccc1)c1c(C2)c(nn1c1ccccc1)C(C)(C)C
• Title of publication: Hydrogen-bonded bilayers in 7-benzyl-3-<i>tert</i>-butyl-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-spiro[pyrazolo[3,4-<i>b</i>]pyridine-5,2'-indan]-1',3'-dione
• Authors of publication: Quiroga, Jairo; Pantoja, Dayana; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 884 - 887
• a: 16.6917 ± 0.0018 Å
• b: 5.9748 ± 0.0004 Å
• c: 24.84 ± 0.003 Å
• α: 90°
• β: 91.841 ± 0.01°
• γ: 90°
• Cell volume: 2476 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes