Information card for entry 2205077

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-2-(6-methyl-2-nitro-3-pyridyloxy)propan-1-one
• Formula: C16 H16 N2 O5
• Calculated formula: C16 H16 N2 O5
• SMILES: O=N(=O)c1nc(ccc1OC(C(=O)c1ccc(OC)cc1)C)C
• Title of publication: 1-(4-Methoxyphenyl)-2-(6-methyl-2-nitro-3-pyridyloxy)propan-1-one
• Authors of publication: Vencato, Ivo; Ferri, Pedro H.; Santos, Suzana C.; Pereira, Maristela; Lariucci, Carlito; Homar, Leon I. B.; Napolitano, Hamilton B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o247 - o249
• a: 8.185 ± 0.002 Å
• b: 14.756 ± 0.003 Å
• c: 15.092 ± 0.005 Å
• α: 90°
• β: 121.73 ± 0.02°
• γ: 90°
• Cell volume: 1550.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.102
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No