Information card for entry 4025447

Structure parameters

• Formula: C25 H31 Br O8 S
• Calculated formula: C25 H31 Br O8 S
• SMILES: Brc1ccc(C(=O)OC[C@H]2[C@@H]([C@H](C(=O)CC2)OS(=O)(=O)C[C@]23C(=O)C[C@H](CC2)C3(C)C)OC)cc1
• Title of publication: Catalytic Enantioselective Total Synthesis of (-)-Platyphyllide and Its Structural Revision
• Authors of publication: Shiharu Hiraoka; Shinji Harada; Atsushi Nishida
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3871 - 3874
• a: 7.352 ± 0.014 Å
• b: 7.528 ± 0.014 Å
• c: 45.19 ± 0.08 Å
• α: 90°
• β: 90.33 ± 0.03°
• γ: 90°
• Cell volume: 2501 ± 8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No