Information card for entry 4034914

Structure parameters

• Formula: C30 H25 Br O3 S
• Calculated formula: C30 H25 Br O3 S
• SMILES: Brc1ccc(S[C@@](c2ccccc2)([C@@H](c2ccccc2)CC(=O)c2ccccc2)C(=O)OC)cc1.Brc1ccc(S[C@](c2ccccc2)([C@H](c2ccccc2)CC(=O)c2ccccc2)C(=O)OC)cc1
• Title of publication: Synthesis of γ-Sulfur-Substituted Ketones via Rh(II)/Sc(III) a Cocatalyzed Three-Component Reaction of Diazo Compounds with Thiophenols and Enones.
• Authors of publication: Xiao, Guolan; Ma, Chaoqun; Wu, Xiang; Xing, Dong; Hu, Wenhao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4786 - 4791
• a: 10.668 ± 0.0004 Å
• b: 27.3709 ± 0.0011 Å
• c: 8.7513 ± 0.0003 Å
• α: 90°
• β: 97.269 ± 0.001°
• γ: 90°
• Cell volume: 2534.78 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0421
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No