Information card for entry 2008442

Structure parameters

• Formula: C23 H33 N O5
• Calculated formula: C23 H33 N O5
• SMILES: O=C1N(C(=O)[C@@]2(C[C@]1(CC(C2)(C(=O)O)C)C)C)c1ccc(cc1)CCCC.OC.O=C1N(C(=O)[C@]2(C[C@@]1(CC(C2)(C(=O)O)C)C)C)c1ccc(cc1)CCCC.OC
• 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: 9.1757 ± 0.0004 Å
• b: 13.1247 ± 0.0006 Å
• c: 18.6567 ± 0.0009 Å
• α: 90°
• β: 97.412 ± 0.003°
• γ: 90°
• Cell volume: 2228.02 ± 0.18 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: 0.097
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.162
• Weighted residual factors for significantly intense reflections: 0.125
• Goodness-of-fit parameter for all reflections: 1.083
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes