Information card for entry 8102009

Structure parameters

• Chemical name: rel-(3aR,4S 6aS)-4-chloromethyl-6-methyl-3,6a-diphenyl- 3a,4,6,6a-tetrahydro-isoxazolo[5,4-c]isoxazole
• Formula: C18 H17 Cl N2 O2
• Calculated formula: C18 H17 Cl N2 O2
• SMILES: ClC[C@H]1ON([C@@]2(ON=C([C@H]12)c1ccccc1)c1ccccc1)C.ClC[C@@H]1ON([C@]2(ON=C([C@@H]12)c1ccccc1)c1ccccc1)C
• Title of publication: Crystal structure of rel-(3aR,4S,6aS)-4-chloromethyl-6-methyl-3,6a- diphenyl-3a,4,6,6a-tetrahydro-isoxazolo-[5,4-c]isoxazole, C~18~H~17~ClN~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: 347 - 348
• a: 12.29 ± 0.0009 Å
• b: 13.3249 ± 0.0012 Å
• c: 10.4821 ± 0.0012 Å
• α: 90°
• β: 102.69 ± 0.01°
• γ: 90°
• Cell volume: 1674.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No