Information card for entry 8102836

Structure parameters

• Chemical name: Sumadain A 4-bromobenzoate
• Formula: C37 H37 Br O5
• Calculated formula: C37 H37 Br O5
• SMILES: Brc1ccc(C(=O)Oc2c(c3c4c(c2)O[C@@]2(C[C@H]4[C@@H](CC2)[C@@](CCC=C(C)C)(C)O3)C)C(=O)/C=C/c2ccccc2)cc1.Brc1ccc(C(=O)Oc2c(c3c4c(c2)O[C@]2(C[C@@H]4[C@H](CC2)[C@](CCC=C(C)C)(C)O3)C)C(=O)/C=C/c2ccccc2)cc1
• Title of publication: Crystal structure of sumadain A 4-bromobenzoate, C37H37BrO5
• Authors of publication: Xiaobing Wang; Shuzhen Hua; Lingyi Kong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 713
• a: 9.441 ± 0.0009 Å
• b: 11.8241 ± 0.0011 Å
• c: 28.744 ± 0.003 Å
• α: 90°
• β: 97.181 ± 0.001°
• γ: 90°
• Cell volume: 3183.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1462
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No