Information card for entry 2008443

Structure parameters

• Formula: C33 H36 O6
• Calculated formula: C33 H36 O6
• SMILES: O=C(OCc1ccccc1)C1(CC(CC(C1)(C)C(=O)OCc1ccccc1)(C)C(=O)OCc1ccccc1)C
• 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: 14.5445 ± 0.0005 Å
• b: 9.668 ± 0.0002 Å
• c: 19.8101 ± 0.0007 Å
• α: 90°
• β: 90.186 ± 0.001°
• γ: 90°
• Cell volume: 2785.61 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.099
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes