Information card for entry 1513157

Structure parameters

• Formula: C13 H15 N O5
• Calculated formula: C13 H15 N O5
• SMILES: O(CC)C(=O)C1=N(=O)OC(C1)c1ccc(OC)cc1
• 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: 10.6801 ± 0.0004 Å
• b: 8.9717 ± 0.0003 Å
• c: 26.3836 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2528.04 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No