Information card for entry 2205453

Structure parameters

• Chemical name: Methyl 5-nitrosalicylate
• Formula: C8 H7 N O5
• Calculated formula: C8 H7 N O5
• SMILES: N(=O)(=O)c1ccc(O)c(c1)C(=O)OC
• Title of publication: Methyl 5-nitrosalicylate
• Authors of publication: Long-Fei Jin; Feng-Ping Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1107 - o1108
• a: 6.9648 ± 0.0012 Å
• b: 13.162 ± 0.002 Å
• c: 18.579 ± 0.003 Å
• α: 90°
• β: 91.015 ± 0.004°
• γ: 90°
• Cell volume: 1702.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes