Information card for entry 1546473

Structure parameters

• Formula: C24 H27 Br O3
• Calculated formula: C24 H27 Br O3
• SMILES: Brc1ccc2OC(=O)C(=C)[C@@H](c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c2c1
• Title of publication: Enantioselective Synthesis of Functionalized 4-Aryl Hydrocoumarins and 4-Aryl Hydroquinolin-2-ones via Intramolecular Vinylogous Rauhut-Currier Reaction of para-Quinone Methides.
• Authors of publication: Zhang, Xiang-Zhi; Gan, Kang-Ji; Liu, Xiao-Xue; Deng, Yu-Hua; Wang, Fang-Xin; Yu, Ke-Yin; Zhang, Jing; Fan, Chun-An
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3207 - 3210
• a: 10.1261 ± 0.0004 Å
• b: 11.271 ± 0.0007 Å
• c: 19.4856 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2223.9 ± 0.2 ų
• Cell temperature: 254 ± 9 K
• Ambient diffraction temperature: 254 ± 9 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No