Information card for entry 2206741

Structure parameters

• Chemical name: 2-Acetamido-4-nitrotoluene
• Formula: C9 H10 N2 O3
• Calculated formula: C9 H10 N2 O3
• SMILES: c1(c(ccc(c1)N(=O)=O)C)NC(=O)C
• Title of publication: 2-Acetamido-4-nitrotoluene
• Authors of publication: Watkin, David J.; Motherwell, W. D. S.; Cooper, Richard I.; Pantos, Stefan; Steadman, Oliver I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2778 - o2780
• a: 8.2167 ± 0.0002 Å
• b: 13.6406 ± 0.0003 Å
• c: 8.7203 ± 0.0002 Å
• α: 90°
• β: 107.231 ± 0.0009°
• γ: 90°
• Cell volume: 933.51 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0469
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes