Information card for entry 7131753

Structure parameters

• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: O=C1N(C(=O)C(=C1c1ccccc1O)N)CC
• Title of publication: Carboamination and olefination: <i>ortho</i> C-H functionalization of phenoxyacetamide.
• Authors of publication: Nanda, Tanmayee; Dhal, Shubham Kumar; Das Adhikari, Gopal Krushna; Prusty, Namrata; Ravikumar, Ponneri C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 11.1398 ± 0.0014 Å
• b: 7.1583 ± 0.0009 Å
• c: 14.2695 ± 0.0019 Å
• α: 90°
• β: 110.123 ± 0.014°
• γ: 90°
• Cell volume: 1068.4 ± 0.3 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No