Information card for entry 7213126

Structure parameters

• Formula: C20 H27 N O5
• Calculated formula: C20 H27 N O5
• SMILES: OC(=O)[C@@]1(C[C@@](CC(C1)(C(=O)NCCc1ccccc1)C)(C(=O)O)C)C
• 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: 24.3829 ± 0.0015 Å
• b: 9.896 ± 0.0006 Å
• c: 15.7266 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3794.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections: 0.1887
• Weighted residual factors for significantly intense reflections: 0.1581
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No