Information card for entry 2205454

Structure parameters

• Chemical name: Ethyl 5-nitrosalicylate
• Formula: C9 H9 N O5
• Calculated formula: C9 H9 N O5
• SMILES: c1(c(ccc(c1)N(=O)=O)O)C(=O)OCC
• Title of publication: Ethyl 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: o1198 - o1199
• a: 4.7424 ± 0.0007 Å
• b: 11.3044 ± 0.0017 Å
• c: 18.374 ± 0.003 Å
• α: 90°
• β: 96.618 ± 0.003°
• γ: 90°
• Cell volume: 978.5 ± 0.3 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: 0.0922
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes