Information card for entry 7116552

Structure parameters

• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O=C(c1ccccc1)C[C@@H]1C(=O)O[C@@H](O)[C@@H]1Cc1ccccc1
• 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: 5.6167 ± 0.0003 Å
• b: 25.0791 ± 0.0011 Å
• c: 11.3191 ± 0.0006 Å
• α: 90°
• β: 90.779 ± 0.005°
• γ: 90°
• Cell volume: 1594.28 ± 0.14 ų
• Cell temperature: 294.68 ± 0.1 K
• Ambient diffraction temperature: 294.68 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No