Information card for entry 1565910

Structure parameters

• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: O=C1N(C(O)(c2c1cccc2)C(=O)C)c1ccccc1
• Title of publication: The Morita–Baylis–Hillman reaction for non-electron-deficient olefins enabled by photoredox catalysis
• Authors of publication: Li, Long-Hai; Wei, Hao-Zhao; Wei, Yin; Shi, Min
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1478 - 1483
• a: 8.8242 ± 0.0003 Å
• b: 7.5306 ± 0.0002 Å
• c: 19.3128 ± 0.0006 Å
• α: 90°
• β: 96.98 ± 0.001°
• γ: 90°
• Cell volume: 1273.85 ± 0.07 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No