Information card for entry 7101564

Structure parameters

• Formula: C7 H9 N O3
• Calculated formula: C7 H9 N O3
• SMILES: O=C1[C@@H]2[C@H](CCC1)[C@H]2N(=O)=O
• Title of publication: A new asymmetric organocatalytic nitrocyclopropanation reaction
• Authors of publication: S.Ley; Henriette M. Hansen; Deborah A. Longbottom
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 46
• a: 5.4987 ± 0.0003 Å
• b: 9.8391 ± 0.0005 Å
• c: 13.5025 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 730.52 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No