Information card for entry 2008441

Structure parameters

• Formula: C22 H29 N O4
• Calculated formula: C22 H29 N O4
• SMILES: N1(C(=O)[C@]2(C[C@@](CC(C2)(C(=O)O)C)(C)C1=O)C)c1ccc(cc1)CCCC.N1(C(=O)[C@@]2(C[C@](CC(C2)(C(=O)O)C)(C)C1=O)C)c1ccc(cc1)CCCC
• Title of publication: Imide and tribenzyl ester derivatives of Kemp's triacid
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Wang, Zhen-He; Hirose, Takuji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 808 - 811
• a: 13.2852 ± 0.0004 Å
• b: 11.4419 ± 0.0003 Å
• c: 13.5434 ± 0.0004 Å
• α: 90°
• β: 98.438 ± 0.002°
• γ: 90°
• Cell volume: 2036.42 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.068
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.105
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes