Information card for entry 7160840

Structure parameters

• Formula: C13 H12 N2 O2
• Calculated formula: C13 H12 N2 O2
• Title of publication: CuI/TEMPO Mediated Aerobic Oxidative sp3 C-H Functionalization Leading to Pyrrol-2-one Derivatives
• Authors of publication: Mondal, Aritra; Mandal, Sunanda; Khamarui, Saikat; Mondal, Souvik; Maity, Bholanath; Dutta, Tanmoy; Hazra, Ayan; Das, Paramita; Ray, Suman
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 10.7159 ± 0.0002 Å
• b: 7.1215 ± 0.0001 Å
• c: 30.6961 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2342.52 ± 0.07 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No