Information card for entry 2014057

Structure parameters

• Chemical name: 3-tert-Butyl-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro- 1H-pyrazolo[3,4-b]pyridine-5-spiro-1'-cyclohexane-2',6'-dione
• Formula: C23 H29 N3 O2
• Calculated formula: C23 H29 N3 O2
• SMILES: n1(nc(c2CC3(CNc12)C(=O)CC(C)(C)CC3=O)C(C)(C)C)c1ccccc1
• Title of publication: Molecular conformation and supramolecular aggregation in two fused pyrazoles: π-stacked <i>R</i>_<b>2</b>^<b>2</b>(6) dimers in 2,8,8-trimethyl-6,7,8,9-tetrahydropyrazolo[2,3-<i>a</i>]quinazolin-6-one, and sheets of alternating <i>R</i>_2^2(12) and <i>R</i>_6^6(48) rings in 3-<i>tert</i>-butyl-4',4'-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-spiro-1'-cyclohexane-2',6'-dione
• Authors of publication: Low, John N.; Cobo, Justo; Mera, Jaime; Quiroga, Jairo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o265 - o269
• a: 10.0469 ± 0.0002 Å
• b: 16.4547 ± 0.0004 Å
• c: 12.7983 ± 0.0002 Å
• α: 90°
• β: 108.495 ± 0.0012°
• γ: 90°
• Cell volume: 2006.52 ± 0.07 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: 0.0701
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No