Information card for entry 1503151

Structure parameters

• Formula: C18 H15 Br O2
• Calculated formula: C18 H15 Br O2
• SMILES: Brc1ccc(CC(=C=CCc2ccccc2)C(=O)O)cc1
• Title of publication: Kinetic resolution of racemic 2,3-allenoates by organocatalytic asymmetric 1,3-dipolar cycloaddition.
• Authors of publication: Yu, Jie; Chen, Wei-Jie; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 4050 - 4053
• a: 13.5681 ± 0.0003 Å
• b: 8.1292 ± 0.0001 Å
• c: 15.1521 ± 0.0003 Å
• α: 90°
• β: 107.156 ± 0.002°
• γ: 90°
• Cell volume: 1596.88 ± 0.05 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No