Information card for entry 7213123

Structure parameters

• Formula: C23 H32 O6
• Calculated formula: C23 H23 O6
• 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: 18.3529 ± 0.0012 Å
• b: 6.4184 ± 0.0005 Å
• c: 19.1454 ± 0.0013 Å
• α: 90°
• β: 93.695 ± 0.003°
• γ: 90°
• Cell volume: 2250.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1682
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections: 0.3331
• Weighted residual factors for significantly intense reflections: 0.1995
• Goodness-of-fit parameter for all reflections: 1.182
• Goodness-of-fit parameter for significantly intense reflections: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No