Information card for entry 2230156

Structure parameters

• Chemical name: (<i>S</i>)-[5-Methyl-3-(3-methylthiophen-2-yl)-4,5-dihydroisoxazol-5-yl]methanol
• Formula: C10 H13 N O2 S
• Calculated formula: C10 H13 N O2 S
• SMILES: s1c(c(cc1)C)C1=NO[C@](C1)(C)CO
• Title of publication: (<i>S</i>)-[5-Methyl-3-(3-methylthiophen-2-yl)-4,5-dihydroisoxazol-5-yl]methanol
• Authors of publication: Ko, Young Kwan; Ryu, Jae Wook; Koo, Dong Wan; Woo, Jae Choon; Kim, Chong-Hyeak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1040
• a: 7.3672 ± 0.0009 Å
• b: 8.8534 ± 0.0011 Å
• c: 16.0632 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1047.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes