Information card for entry 4037010

Structure parameters

• Formula: C9 H11 Br O3 S2
• Calculated formula: C9 H11 Br O3 S2
• SMILES: BrC1=CC(=O)O[C@@H]1[C@@H](O)C1SCCCS1.BrC1=CC(=O)O[C@H]1[C@H](O)C1SCCCS1
• Title of publication: Total Synthesis of the Antitumor Antibiotic Basidalin.
• Authors of publication: Acosta, Jaime A. M.; Muddala, Ramesh; Barbosa, Luiz C. A.; Boukouvalas, John
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6883 - 6886
• a: 13.1126 ± 0.0011 Å
• b: 6.5684 ± 0.0006 Å
• c: 13.1785 ± 0.0011 Å
• α: 90°
• β: 90.335 ± 0.002°
• γ: 90°
• Cell volume: 1135.03 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0272
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No