Information card for entry 7150081

Structure parameters

• Formula: C10 H11 N O3
• Calculated formula: C10 H11 N O3
• SMILES: C(C1CC1)Oc1ccc(cc1)N(=O)=O
• Title of publication: Determining the sigma-donor ability of the cyclopropane C-C bond.
• Authors of publication: Fifer, Nathan L.; White, Jonathan M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 1776 - 1780
• a: 11.1796 ± 0.0017 Å
• b: 7.2234 ± 0.0011 Å
• c: 12.745 ± 0.002 Å
• α: 90°
• β: 115.033 ± 0.003°
• γ: 90°
• Cell volume: 932.5 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No