Information card for entry 4033527

Structure parameters

• Formula: C29 H25 Br O4 S
• Calculated formula: C29 H25 Br O4 S
• SMILES: Brc1ccc2c(c1)c1c(cc2)O[C@@]2([C@H]([C@@H]1c1ccccc1C)C(=O)c1c2cccc1)O.S(=O)(C)C.Brc1ccc2c(c1)c1c(cc2)O[C@]2([C@@H]([C@H]1c1ccccc1C)C(=O)c1c2cccc1)O.S(=O)(C)C
• Title of publication: C(sp³)-H Bond Functionalization of Benzo[ c]oxepines via C-O bond Cleavage: Formal [3+3] Synthesis of Multisubstituted Chromans.
• Authors of publication: Wang, Miao; Tang, Bo-Cheng; Xiang, Jia-Chen; Cheng, Yan; Wang, Zi-Xuan; Ma, Jin-Tian; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3409 - 3416
• a: 11.508 ± 0.004 Å
• b: 9.58 ± 0.004 Å
• c: 23.335 ± 0.009 Å
• α: 90°
• β: 101.596 ± 0.006°
• γ: 90°
• Cell volume: 2520.1 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No