Information card for entry 1502187

Structure parameters

• Formula: C11 H11 Br O2
• Calculated formula: C11 H11 Br O2
• SMILES: Br[C@@H]1CCC(=O)O[C@H]1c1ccccc1
• Title of publication: Aminothiocarbamate-catalyzed asymmetric bromolactonization of 1,2-disubstituted olefinic acids.
• Authors of publication: Tan, Chong Kiat; Zhou, Ling; Yeung, Ying-Yeung
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2738 - 2741
• a: 5.7541 ± 0.0003 Å
• b: 12.5905 ± 0.0007 Å
• c: 28.0403 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2031.44 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0438
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No