Information card for entry 4026896

Structure parameters

• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: O1[C@H]([C@H](O)c2c(cccc2)C1)c1ccccc1.O1[C@@H]([C@@H](O)c2c(cccc2)C1)c1ccccc1
• 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: 10.0497 ± 0.0011 Å
• b: 9.862 ± 0.0011 Å
• c: 23.217 ± 0.003 Å
• α: 90°
• β: 96.068 ± 0.003°
• γ: 90°
• Cell volume: 2288.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No