Information card for entry 2223716

Structure parameters

• Chemical name: (1<i>S</i>,4<i>S</i>,5<i>S</i>,8<i>R</i>)-8-Nitrooxy-2,6- dioxabicyclo[3.3.0]octan-4-yl 3,4,5-triacetoxybenzoate
• Formula: C19 H19 N O13
• Calculated formula: C19 H19 N O13
• SMILES: N(=O)(=O)O[C@H]1[C@H]2OC[C@H](OC(=O)c3cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c3)[C@H]2OC1
• Title of publication: (1<i>S</i>,4<i>S</i>,5<i>S</i>,8<i>R</i>)-8-Nitrooxy-2,6-dioxabicyclo[3.3.0]octan-4-yl 3,4,5-triacetoxybenzoate
• Authors of publication: Zhang, Yue; Wang, Ping-An; Zhang, Meng-Yao; Sun, Xiao-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2849
• a: 10.8053 ± 0.0019 Å
• b: 6.5941 ± 0.0012 Å
• c: 16.075 ± 0.003 Å
• α: 90°
• β: 108.243 ± 0.003°
• γ: 90°
• Cell volume: 1087.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes