Information card for entry 2217216

Structure parameters

• Chemical name: (3-Nitrophenyl)methanediyl diacetate
• Formula: C11 H11 N O6
• Calculated formula: C11 H11 N O6
• SMILES: O(C(OC(=O)C)c1cc(N(=O)=O)ccc1)C(=O)C
• Title of publication: (3-Nitrophenyl)methanediyl diacetate
• Authors of publication: Mohammadi Ziarani, Ghodsi; Abbasi, Alireza; Badiei, Alireza; Ghorbi, Shima; Shahjafari, Fatemeh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o16 - o16
• a: 7.8959 ± 0.0009 Å
• b: 8.4779 ± 0.001 Å
• c: 9.7788 ± 0.0013 Å
• α: 109.094 ± 0.011°
• β: 98.031 ± 0.01°
• γ: 99.963 ± 0.01°
• Cell volume: 595.55 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes