Information card for entry 1507512

Structure parameters

• Formula: C24 H25 Br2 O6
• Calculated formula: C24 H25 Br2 O6
• SMILES: C1(=C([C@]2([C@H]3[C@@](C1=O)(O3)CC=C(C)C)O[C@H](C[C@@H](O2)C)C)COC(=O)c1ccc(Br)cc1)Br
• Title of publication: Exploring Chemical Diversity of Epoxyquinoid Natural Products: Synthesis and Biological Activity of (−)-Jesterone and Related Molecules
• Authors of publication: Hu, Yongbo; Li, Chaomin; Kulkarni, Bheemashankar A.; Strobel, Gary; Lobkovsky, Emil; Torczynski, Richard M.; Porco, John A.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1649
• a: 9.8354 ± 0.001 Å
• b: 9.7459 ± 0.0009 Å
• c: 12.7953 ± 0.0013 Å
• α: 90°
• β: 92.642 ± 0.002°
• γ: 90°
• Cell volume: 1225.2 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No