Information card for entry 1504658

Structure parameters

• Formula: C24 H29 Br O2
• Calculated formula: C24 H29 Br O2
• SMILES: Brc1cc2c(cc1)[C@@]1([C@@H](CC2)[C@]([C@H](CC1)[C@H](c1ccccc1)O)(C)CO)C.Brc1cc2c(cc1)[C@]1([C@H](CC2)[C@@]([C@@H](CC1)[C@@H](c1ccccc1)O)(C)CO)C
• Title of publication: Asymmetric total synthesis of antiochic acid.
• Authors of publication: Zhao, Yu-Jun; Loh, Teck-Peng
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 2143 - 2145
• a: 16.3771 ± 0.0005 Å
• b: 10.0395 ± 0.0003 Å
• c: 12.5498 ± 0.0005 Å
• α: 90°
• β: 90.917 ± 0.002°
• γ: 90°
• Cell volume: 2063.15 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1071
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No