Information card for entry 4027022

Structure parameters

• Formula: C14 H21 N O6
• Calculated formula: C14 H21 N O6
• SMILES: O=N(=O)[C@@]12[C@H](C(C[C@@H]1C2)(C(=O)OC)C(=O)OC)CCCC
• 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: 7.717 ± 0.002 Å
• b: 10.035 ± 0.003 Å
• c: 9.992 ± 0.003 Å
• α: 90°
• β: 102.451 ± 0.008°
• γ: 90°
• Cell volume: 755.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No