Information card for entry 2001397

Structure parameters

• Chemical name: (+/-)-1-beta-tert.-Butoxy-3a-alpha,4-beta,5,6,7,7a-hexahydro-7a-beta- methyl-5-oxo-4-alpha-indane carboxylic acid methylester
• Formula: C16 H26 O4
• Calculated formula: C16 H26 O4
• SMILES: [C@H]1(OC(C)(C)C)CC[C@H]2[C@H](C(=O)OC)C(=O)CC[C@]12C.[C@@H]1(OC(C)(C)C)CC[C@@H]2[C@@H](C(=O)OC)C(=O)CC[C@@]12C
• Title of publication: Structure of (±)-1β-<i>tert</i>-butoxy-3aα,4β,5,6,7,7a-hexahydro-7aβ-methyl-5-oxo-4α-indancarboxylic acid methyl ester at 153 K
• Authors of publication: Pohl, E.; Herbst-Irmer, R.; Sheldrick, G. M.; van Hommelen, S.; Groth, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 9
• Pages of publication: 1654 - 1655
• a: 12.42 ± 0.002 Å
• b: 11.18 ± 0.001 Å
• c: 11.979 ± 0.001 Å
• α: 90°
• β: 110.91 ± 0.01°
• γ: 90°
• Cell volume: 1553.8 ± 0.3 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 3
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.0975
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No