Information card for entry 2016884

Structure parameters

• Chemical name: 3-<i>tert</i>-butyl-1-phenyl-7-(4-trifluoromethylbenzyl)-4,5,6,7-tetrahydro- 1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-spiro-1'-cyclohexane-2',6'-dione
• Formula: C29 H30 F3 N3 O2
• Calculated formula: C29 H30 F3 N3 O2
• SMILES: FC(F)(F)c1ccc(cc1)CN1CC2(Cc3c(nn(c13)c1ccccc1)C(C)(C)C)C(=O)CCCC2=O
• Title of publication: Hydrogen-bonded chains of rings in 3-<i>tert</i>-butyl-1-phenyl-7-(4-trifluoromethylbenzyl)-4,5,6,7-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine-5-spiro-1'-cyclohexane-2',6'-dione and 3-<i>tert</i>-butyl-7-(4-methoxybenzyl)-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: Trilleras, Jorge; Cruz, Silvia; 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: o671 - o674
• a: 11.9298 ± 0.0018 Å
• b: 10.5678 ± 0.001 Å
• c: 19.614 ± 0.002 Å
• α: 90°
• β: 96.627 ± 0.01°
• γ: 90°
• Cell volume: 2456.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes