Information card for entry 2008119

Structure parameters

• Chemical name: 1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-3-indoleacetic acid
• Formula: C17 H25 N O3
• Calculated formula: C17 H25 N O3
• SMILES: CC(C)Cn1c2c(c(c1C)CC(=O)O)C(=O)CC(C2)(C)C
• Title of publication: 1-Isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-3-indoleacetic acid
• Authors of publication: S. Deepthi; Vasantha Pattabhi; K.Nagarajan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 100 - 102
• a: 9.233 ± 0.005 Å
• b: 12.952 ± 0.003 Å
• c: 13.943 ± 0.005 Å
• α: 90 ± 0.3°
• β: 105.93 ± 0.01°
• γ: 90°
• Cell volume: 1603.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.1031
• Goodness-of-fit parameter for all reflections: 1.102
• Goodness-of-fit parameter for significantly intense reflections: 1.142
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No