Information card for entry 4515775

Structure parameters

• Formula: C8 H7 N O2
• Calculated formula: C8 H7 N O2
• SMILES: N(C(=O)c1ccccc1)C=O
• Title of publication: Metal-Free Catalytic Formylation of Amides Using CO2 under Ambient Conditions
• Authors of publication: Hota, Pradip Kumar; Sau, Samaresh Chandra; Mandal, Swadhin K.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11999
• a: 11.6456 ± 0.0007 Å
• b: 5.1414 ± 0.0003 Å
• c: 13.0095 ± 0.0007 Å
• α: 90°
• β: 110.064 ± 0.004°
• γ: 90°
• Cell volume: 731.67 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0775
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No