Information card for entry 2213439

Structure parameters

• Formula: C16 H18 O3 S
• Calculated formula: C16 H18 O3 S
• SMILES: S(=O)(=O)(CC(=O)[C@@H]1[C@H]([C@@H]2C=C[C@H]1C2)C)c1ccccc1
• Title of publication: (5<i>R</i>,6<i>S</i>)-6-Methyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
• Authors of publication: Wen Pei; Yongjiang Wang; Mengzhan Sun; Xiaobo Xiong; Changquan Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2142 - o2143
• a: 11.2342 ± 0.0003 Å
• b: 5.8141 ± 0.0001 Å
• c: 12.3584 ± 0.0003 Å
• α: 90°
• β: 115.523 ± 0.0008°
• γ: 90°
• Cell volume: 728.44 ± 0.03 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes