Information card for entry 7151893

Structure parameters

• Formula: C25 H31 Br O3
• Calculated formula: C25 H31 Br O3
• SMILES: Brc1ccc(C(=O)O[C@@H]2C[C@H]3CC[C@@H]4[C@H]5CCC(=O)C[C@H]5CC[C@H]4[C@@H]3CC2)cc1
• Title of publication: The use of symmetry in enantioselective synthesis: Four pairs of chrysene enantiomers prepared from 19-nortestosterone
• Authors of publication: Stastna, Eva; Rath, Nigam P.; Covey, Douglas F.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 4685
• a: 10.3869 ± 0.0006 Å
• b: 13.1736 ± 0.0007 Å
• c: 15.8519 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2169.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0236
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No