Information card for entry 4033528

Structure parameters

• Formula: C25 H22 O5
• Calculated formula: C25 H22 O5
• SMILES: c12ccccc1C(=O)[C@@H]1[C@@]2(O)Oc2c([C@H]1c1ccccc1C)c(cc(c2)OC)OC.c12ccccc1C(=O)[C@H]1[C@]2(O)Oc2c([C@@H]1c1ccccc1C)c(cc(c2)OC)OC
• 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: 8.6534 ± 0.0011 Å
• b: 20.771 ± 0.003 Å
• c: 11.3478 ± 0.0014 Å
• α: 90°
• β: 93.146 ± 0.002°
• γ: 90°
• Cell volume: 2036.6 ± 0.5 ų
• Cell temperature: 324 ± 2 K
• Ambient diffraction temperature: 324 ± 2 K
• Number of distinct elements: 3
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No