Information card for entry 8102008

Structure parameters

• Chemical name: rel-(3aR,6aS)-6-methyl-3,6a-diphenyl-3a,4,6,6a-tetrahydro- isoxazolo[5,4-c]isoxazole
• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: O1N=C([C@H]2[C@@]1(N(OC2)C)c1ccccc1)c1ccccc1.O1N=C([C@@H]2[C@]1(N(OC2)C)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of rel-(3aR,6aS)-6-methyl-3,6a-di-phenyl-3a,4,6, 6a-tetrahydro-isoxazolo[5,4-c]isoxazole, C~17~H~16~N~2~O~2~
• Authors of publication: Frey, W.; Shiva, S.; Jäger, V.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 349 - 351
• a: 5.6406 ± 0.0008 Å
• b: 30.292 ± 0.004 Å
• c: 16.925 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2891.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1927
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No