Information card for entry 2016860

Structure parameters

• Chemical name: 3-<i>tert</i>-Butyl-7-(4-chlorobenzyl)-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 ethanol hemisolvate
• Formula: C31 H37 Cl N3 O2.5
• Calculated formula: C31 H37 Cl N3 O2.5
• Title of publication: Four <i>N</i>^7^-benzyl-substituted 4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-spiro-1'-cyclohexane-2',6'-diones as ethanol hemisolvates: similar molecular constitutions but different crystal structures
• Authors of publication: Cruz, Silvia; Trilleras, Jorge; 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: o637 - o642
• a: 27.419 ± 0.004 Å
• b: 10.586 ± 0.0013 Å
• c: 21.58 ± 0.003 Å
• α: 90°
• β: 122.625 ± 0.011°
• γ: 90°
• Cell volume: 5275.4 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes