Information card for entry 1513156

Structure parameters

• Formula: C10 H14 N2 O5
• Calculated formula: C10 H14 N2 O5
• SMILES: O=C1N(CCC1)C1ON(=O)=C(C1)C(=O)OCC
• 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: 12.4044 ± 0.0005 Å
• b: 10.3305 ± 0.0004 Å
• c: 9.007 ± 0.0004 Å
• α: 90°
• β: 102.544 ± 0.002°
• γ: 90°
• Cell volume: 1126.64 ± 0.08 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: 0.0416
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No