Information card for entry 7107153

Structure parameters

• Formula: C21 H17 Br O4
• Calculated formula: C21 H17 Br O4
• SMILES: Brc1ccc([C@H]2c3c(c4ccccc4cc3)O[C@](C2)(C(=O)OC)O)cc1
• Title of publication: Highly enantioselective Friedel-Crafts alkylation reaction catalyzed by rosin-derived tertiary amine-thiourea: synthesis of modified chromanes with anticancer potency
• Authors of publication: Xianxing Jiang; Lipeng Wu; Yanhong Xing; Long Wang; Shoulei Wang; Zongyao Chen; Rui Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 446
• a: 7.17 ± 0.009 Å
• b: 9.739 ± 0.013 Å
• c: 25.97 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1813 ± 4 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: 0.1087
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No