Information card for entry 7213125

Structure parameters

• Formula: C20 H26 O6
• Calculated formula: C20 H26 O6
• SMILES: O=C([C@]1(C[C@](CC(C1)(C(=O)OCCc1ccccc1)C)(C(=O)O)C)C)O.O=C([C@@]1(C[C@@](CC(C1)(C(=O)OCCc1ccccc1)C)(C(=O)O)C)C)O
• Title of publication: Conformation of cis,trans-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid derivatives: crystal structures and semiempirical molecular orbital calculations
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Baldwin, Bruce W.; Aoki, Yoshio; Hirose, Takuji
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 2077
• a: 12.3657 ± 0.0007 Å
• b: 13.0496 ± 0.0005 Å
• c: 13.4977 ± 0.0007 Å
• α: 61.992 ± 0.003°
• β: 76.774 ± 0.002°
• γ: 88.767 ± 0.003°
• Cell volume: 1862.61 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1299
• Weighted residual factors for significantly intense reflections: 0.1183
• Goodness-of-fit parameter for all reflections: 0.917
• Goodness-of-fit parameter for significantly intense reflections: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No