Information card for entry 4027020

Structure parameters

• Formula: C17 H25 N O8
• Calculated formula: C17 H25 N O8
• SMILES: O1N2OC[C@@H]3CC(C(=O)OC)(C(=O)OC)[C@H]([C@]23C[C@@H]1C(=O)OC)C(C)C.O1N2OC[C@H]3CC(C(=O)OC)(C(=O)OC)[C@@H]([C@@]23C[C@H]1C(=O)OC)C(C)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: 7.8196 ± 0.0004 Å
• b: 28.2633 ± 0.001 Å
• c: 8.4619 ± 0.0003 Å
• α: 90°
• β: 95.6773 ± 0.0011°
• γ: 90°
• Cell volume: 1860.97 ± 0.13 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No