Information card for entry 4026895

Structure parameters

• Formula: C19 H13 Br O2
• Calculated formula: C19 H13 Br O2
• SMILES: Br[C@H]1[C@@H](OC(=O)c2ccccc12)c1ccc2ccccc2c1
• Title of publication: An Enantioselective Approach toward 3,4-Dihydroisocoumarin through the Bromocyclization of Styrene-type Carboxylic Acids
• Authors of publication: Jie Chen; Ling Zhou; Chong Kiat Tan; Ying-Yeung Yeung
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 999 - 1009
• a: 8.3746 ± 0.001 Å
• b: 5.691 ± 0.0007 Å
• c: 15.6697 ± 0.0018 Å
• α: 90°
• β: 101.539 ± 0.003°
• γ: 90°
• Cell volume: 731.72 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No