Information card for entry 4027021

Structure parameters

• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: O(C(=O)C1([C@H](c2ccccc2)[C@]2(N(=O)=O)[C@@H](C2)C1)C(=O)OC)C.O(C(=O)C1([C@@H](c2ccccc2)[C@@]2(N(=O)=O)[C@H](C2)C1)C(=O)OC)C
• Title of publication: Stereoselective Synthesis of 1-Nitrobicyclo[3.1.0]hexanes and Fused Isoxazoline-N-oxides from Primary Nitro Compounds
• Authors of publication: Akio Kamimura; Ryota Takeuchi; Kosuke Ikeda; Takaaki Moriyama; Michinori Sumimoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2236 - 2245
• a: 7.75079 ± 0.00014 Å
• b: 17.8174 ± 0.0003 Å
• c: 11.3873 ± 0.0002 Å
• α: 90°
• β: 94.587 ± 0.001°
• γ: 90°
• Cell volume: 1567.54 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No