Information card for entry 1552311

Structure parameters

• Formula: C21 H24 N2 O2
• Calculated formula: C21 H24 N2 O2
• SMILES: O=C(N(C)C)C[C@]1(CN(C(=O)c2c1cccc2)Cc1ccccc1)C
• Title of publication: Enantioselective synthesis of quaternary 3,4-dihydroisoquinolinones via Heck carbonylation reactions: development and application to the synthesis of Minalrestat analogues
• Authors of publication: Cheng, Cang; Wan, Bin; Zhou, Bo; Gu, Yichao; Zhang, Yanghui
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 5.8845 ± 0.0001 Å
• b: 13.8755 ± 0.0002 Å
• c: 21.6675 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1769.16 ± 0.05 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0291
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No