Information card for entry 2243288

Structure parameters

• Chemical name: (<i>R</i>)-5-[(<i>R</i>)-3-(4-Chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
• Formula: C17 H18 Cl N O2
• Calculated formula: C17 H18 Cl N O2
• SMILES: [C@@]1(CC(c2ccc(cc2)Cl)=NO1)(C)[C@H]1CC(=O)C(=CC1)C
• Title of publication: Crystal structure of (<i>R</i>)-5-[(<i>R</i>)-3-(4-chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
• Authors of publication: Oubella, Ali; Ait Itto, My Youssef; Auhmani, Aziz; Riahi, Abdelkhalek; Daran, Jean-Claude; Auhmani, Abdelwahed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 400 - 403
• a: 6.459 ± 0.0002 Å
• b: 7.3545 ± 0.0003 Å
• c: 31.3436 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1488.91 ± 0.1 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes