Information card for entry 2016883

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-4',4'-dimethyl-1-phenyl-7-(3,4,5-trimethoxybenzyl)- 4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-spiro-1'- cyclohexane-2',6'-dione ethanol 0.67-solvate
• Formula: C34.34 H45.02 N3 O5.67
• Calculated formula: C34.34 H45.02 N3 O5.67
• SMILES: COc1cc(CN2CC3(Cc4c2n(nc4C(C)(C)C)c2ccccc2)C(=O)CC(CC3=O)(C)C)cc(c1OC)OC.CCO
• Title of publication: Four <i>N</i>^7^-alkoxybenzyl-substituted 4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-spiro-1'-cyclohexane-2',6'-diones: hydrogen-bonded supramolecular structures in zero, one, two or three dimensions
• Authors of publication: Trilleras, Jorge; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o665 - o670
• a: 13.577 ± 0.0017 Å
• b: 17.476 ± 0.003 Å
• c: 26.67 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6328 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.13
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes