Information card for entry 7116551

Structure parameters

• Formula: C19 H16 Br O4
• Calculated formula: C19 H17 Br O4
• SMILES: Brc1ccc(C(=O)C[C@H]2C(=O)O[C@H](O)[C@H]2Cc2ccccc2)cc1
• Title of publication: An organocatalytic Michael-cyclization cascade of 4-oxa-alpha,beta-unsaturated carboxylic acids with aldehydes: facile synthesis of chiral gamma-lactols and trisubstituted gamma-lactones
• Authors of publication: Jun-Bing Lin; Shi-Ming Xu; Ji-Kang Xie; Hong-Yu Li; Peng-Fei Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3596
• a: 5.8959 ± 0.0003 Å
• b: 11.7317 ± 0.0006 Å
• c: 12.73 ± 0.0009 Å
• α: 90°
• β: 96.833 ± 0.006°
• γ: 90°
• Cell volume: 874.27 ± 0.09 ų
• Cell temperature: 293.66 ± 0.1 K
• Ambient diffraction temperature: 293.66 ± 0.1 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: 0.0864
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No