Information card for entry 7109843

Structure parameters

• Formula: C19 H14 Br N O3
• Calculated formula: C19 H14 Br N O3
• SMILES: Brc1ccc([C@H]2[C@@]3(OC(=O)C2=C)c2c(cccc2)N(C)C3=O)cc1
• Title of publication: An organocatalytic asymmetric sequential allylic alkylation-cyclization of Morita-Baylis-Hillman carbonates and 3-hydroxyoxindoles
• Authors of publication: Qi-Lin Wang; Lin Peng; Fei-Ying Wang; Ming-Liang Zhang; Li-Na Jia; Fang Tian; Xiao-Ying Xu; Li-Xin Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9422
• a: 6.6858 ± 0.0012 Å
• b: 13.781 ± 0.002 Å
• c: 17.545 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1616.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0497
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No