Information card for entry 4027025

Structure parameters

• Formula: C24 H29 N O6
• Calculated formula: C24 H29 N O6
• SMILES: O=C(c1ccccc1)[C@@H]1N2OC[C@@H]3[C@]12[C@H](C(C3)(C(=O)OC)C(=O)OC)C1CCCCC1.O=C(c1ccccc1)[C@H]1N2OC[C@H]3[C@@]12[C@@H](C(C3)(C(=O)OC)C(=O)OC)C1CCCCC1
• 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: 6.0984 ± 0.0004 Å
• b: 21.6451 ± 0.0013 Å
• c: 17.4041 ± 0.0011 Å
• α: 90°
• β: 102.572 ± 0.0018°
• γ: 90°
• Cell volume: 2242.3 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.3391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No