Information card for entry 2004770

Structure parameters

• Common name: 6-O-p-bromobenzoyl-salvileucolide-methylester
• Formula: C33 H43 Br O7
• Calculated formula: C33 H43 Br O7
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@H]3[C@@](CCC[C@@]3([C@H]([C@](O)(C2)C)CCC(=C\C[C@H]2OC(=O)C=C2C)\C)C)(C(=O)OC)C)cc1
• Title of publication: Absolute Configuration of 6-<i>O</i>-<i>p</i>-Bromobenzoylsalvileucolide Methyl Ester
• Authors of publication: Linden, A.; Juch, M.; Rüedi, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 933 - 935
• a: 10.433 ± 0.002 Å
• b: 33.313 ± 0.001 Å
• c: 9 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3128 ± 1.5 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.036
• Goodness-of-fit parameter for significantly intense reflections: 1.458
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No