Information card for entry 8102510

Structure parameters

• Chemical name: (3R,1?S)-3-(1?,2?-O-cyclohexylidenedioxyethyl)-2,5,5-trimethyl-3-nitro-methyltetrahydro-1,2-oxazole
• Formula: C15 H26 N2 O5
• Calculated formula: C15 H26 N2 O5
• SMILES: O1N([C@](CC1(C)C)(CN(=O)=O)[C@@H]1OC2(OC1)CCCCC2)C
• Title of publication: Crystal structure of (3R,1'S)-3-(1',2'-O-cyclohexylidenedioxyethyl)-2,5,5-trimethyl-3-nitromethyltetrahydro-1,2-oxazole, C15H26N2O5
• Authors of publication: Wolfgang Frey; Mohammad Ibrahim; Volker Jäger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 4
• Pages of publication: 587
• a: 8.0695 ± 0.0018 Å
• b: 9.942 ± 0.003 Å
• c: 21.151 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1696.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1156
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No