Information card for entry 4035398

Structure parameters

• Formula: C24 H18 O4
• Calculated formula: C24 H18 O4
• SMILES: O1c2c([C@H]([C@@H]1C(=O)c1ccccc1)/C=C/c1ccccc1)cc1OCOc1c2.O1c2c([C@@H]([C@H]1C(=O)c1ccccc1)/C=C/c1ccccc1)cc1OCOc1c2
• Title of publication: Direct Sulfide-Catalyzed Diastereoselective [4+1] Annulations of ortho-Quinone Methides and Bromides.
• Authors of publication: Liu, Yan-Qing; Li, Qing-Zhu; Zhu, Hong-Ping; Feng, Xin; Peng, Cheng; Huang, Wei; Li, Jun-Long; Han, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12753 - 12762
• a: 8.7861 ± 0.0003 Å
• b: 19.9084 ± 0.0006 Å
• c: 21.7332 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3801.5 ± 0.2 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No