Information card for entry 1513155

Structure parameters

• Formula: C8 H11 N O5
• Calculated formula: C8 H11 N O5
• SMILES: CCOC(C1[C@@H]2CCO[C@@H]2ON=1=O)=O.CCOC(C1[C@H]2CCO[C@H]2ON=1=O)=O
• Title of publication: Donor-Substituted Nitrocyclopropanes: Immediate Ring-Enlargement to Cyclic Nitronates
• Authors of publication: Schmidt, Christian D.; Kaschel, Johannes; Schneider, Tobias F.; Kratzert, Daniel; Stalke, Dietmar; Werz, Daniel B.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 6098
• a: 7.8071 ± 0.0018 Å
• b: 17.361 ± 0.005 Å
• c: 6.722 ± 0.002 Å
• α: 90°
• β: 93.918 ± 0.004°
• γ: 90°
• Cell volume: 909 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No