Information card for entry 2200227

Structure parameters

• Formula: C11 H11 N O5
• Calculated formula: C11 H11 N O5
• SMILES: N(=O)(=O)c1ccc(OC(=O)CCC)c(=O)cc1
• Title of publication: 2-Butanoyloxy-5-nitrotropone
• Authors of publication: Kubo, Kanji; Tsuruta, Tetsuya; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o326 - o327
• a: 12.8585 ± 0.0014 Å
• b: 10.7092 ± 0.0011 Å
• c: 8.3657 ± 0.0014 Å
• α: 90°
• β: 103.052 ± 0.011°
• γ: 90°
• Cell volume: 1122.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.212
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes