Information card for entry 1555308

Structure parameters

• Formula: C17 H13 N O3
• Calculated formula: C17 H13 N O3
• SMILES: O=C1O[C@@H](c2ccccc12)C[C@H](O)c1ccc(cc1)C#N
• Title of publication: Dynamic Kinetic Resolution of Phthalides via Asymmetric Transfer Hydrogenation: A Strategy Constructs 1,3-Distereocentered 3-(2-Hydroxy-2-arylethyl)isobenzofuran-1(3H)-one.
• Authors of publication: Cheng, Tanyu; Ye, Qunqun; Zhao, Qiankun; Liu, Guohua
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 4972 - 4975
• a: 7.1386 ± 0.0001 Å
• b: 8.0009 ± 0.0001 Å
• c: 23.6032 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.1 ± 0.03 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0322
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No