Information card for entry 4038455

Structure parameters

• Formula: C41.5 H41 N2 O2.5
• Calculated formula: C41.5 H41 N2 O2.5
• Title of publication: Photocatalyst-Free Singlet Oxygen-Induced Oxygenation: A Strategy for the Preparation of 5-Cyano-2-Pyridones Driven by Blue-Light Irradiation.
• Authors of publication: Zhang, Mengmeng; Lan, Hanyang; Li, Nan; Zhong, Qidi; Zhu, Hao; Liu, Chunyan; Zhao, Hong-Wu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 21.705 ± 0.008 Å
• b: 18.455 ± 0.006 Å
• c: 17.774 ± 0.007 Å
• α: 90°
• β: 112.216 ± 0.006°
• γ: 90°
• Cell volume: 6591 ± 4 ų
• Cell temperature: 128.15 K
• Ambient diffraction temperature: 128.15 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: 0.0907
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No