Information card for entry 2016880

Structure parameters

• Chemical name: 3-<i>tert</i>-Butyl-7-(4-methoxybenzyl)-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
• Formula: C31 H37 N3 O3
• Calculated formula: C31 H37 N3 O3
• SMILES: O=C1C2(Cc3c(nn(c3N(C2)Cc2ccc(OC)cc2)c2ccccc2)C(C)(C)C)C(=O)CC(C1)(C)C
• 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: 9.5971 ± 0.0008 Å
• b: 11.2549 ± 0.0016 Å
• c: 12.1452 ± 0.0014 Å
• α: 86.979 ± 0.011°
• β: 85.487 ± 0.01°
• γ: 87.216 ± 0.007°
• Cell volume: 1304.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes