Information card for entry 1507278

Structure parameters

• Formula: C28 H36 O3 S2
• Calculated formula: C28 O3 S2
• SMILES: S1C2(SCC1)CC[C@]1(C(=C2)CC[C@@H]2[C@@H]1[C@@H](O)C[C@]1([C@H]2CCC1=O)COCc1ccccc1)C
• Title of publication: Progress toward the total synthesis of (+)-aldosterone: synthesis of the A-D rings.
• Authors of publication: Bear, Brian R.; Parnes, Jason S.; Shea, Kenneth J.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 1613 - 1616
• a: 6.1075 ± 0.0004 Å
• b: 12.7783 ± 0.0009 Å
• c: 16.3969 ± 0.0012 Å
• α: 90°
• β: 98.271 ± 0.001°
• γ: 90°
• Cell volume: 1266.36 ± 0.15 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.1377
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2674
• Weighted residual factors for all reflections included in the refinement: 0.3068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No