Information card for entry 4032151

Structure parameters

• Formula: C23 H17 Br O5
• Calculated formula: C23 H17 Br O5
• SMILES: Brc1cc([C@@H]2C(=O)Oc3cc4c(cc3[C@@H]2c2ccc(cc2)OC)OCO4)ccc1
• Title of publication: N-Heterocyclic Carbene-Catalyzed [4 + 2] Cyclization of Saturated Carboxylic Acid with o-Quinone Methides through in Situ Activation: Enantioselective Synthesis of Dihydrocoumarins.
• Authors of publication: Wang, Yuanfeng; Pan, Jian; Dong, Jingjiao; Yu, Chenxia; Li, Tuanjie; Wang, Xiang-Shan; Shen, Shide; Yao, Changsheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 3
• Pages of publication: 1790 - 1795
• a: 6.12 ± 0.003 Å
• b: 13.432 ± 0.006 Å
• c: 23.716 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1949.5 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0951
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No