Information card for entry 1504659

Structure parameters

• Formula: C24 H29 Br O2
• Calculated formula: C24 H29 Br O2
• SMILES: Brc1cc2CC[C@H]3[C@](CC[C@@H]([C@H](c4ccccc4)O)[C@]3(C)CO)(C)c2cc1.Brc1cc2CC[C@@H]3[C@@](CC[C@H]([C@@H](c4ccccc4)O)[C@@]3(C)CO)(C)c2cc1
• 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: 7.5983 ± 0.0003 Å
• b: 28.0276 ± 0.0011 Å
• c: 10.0175 ± 0.0004 Å
• α: 90°
• β: 101.14 ± 0.002°
• γ: 90°
• Cell volume: 2093.15 ± 0.14 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No