Information card for entry 2207509

Structure parameters

• Chemical name: 1-propyl 5-nitrosalicylate
• Formula: C10 H11 N O5
• Calculated formula: C10 H11 N O5
• SMILES: c1(c(ccc(c1)N(=O)=O)O)C(=O)OCCC
• Title of publication: 1-Propyl 5-nitrosalicylate
• Authors of publication: Li, Fen-Fang; Xiao, Feng-Ping; Xu, Zhao-Bing; Jin, Long-Fei; Guo, Qian-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o3994 - o3995
• a: 5.1084 ± 0.0008 Å
• b: 11.5966 ± 0.0018 Å
• c: 18.166 ± 0.003 Å
• α: 90°
• β: 94.018 ± 0.003°
• γ: 90°
• Cell volume: 1073.5 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1373
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes