Information card for entry 2203328

Structure parameters

• Chemical name: (5SR,6RS)-6-Phenyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
• Formula: C21 H20 O3 S
• Calculated formula: C21 H20 O3 S
• SMILES: S(=O)(=O)(CC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1c1ccccc1)c1ccccc1.S(=O)(=O)(CC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1c1ccccc1)c1ccccc1
• Title of publication: (5<i>SR</i>,6<i>RS</i>)-6-Phenyl-5-(phenylsulfonylacetyl)bicyclo[2.2.1]hept-2-ene
• Authors of publication: Pei, Wen; Shao, Yueshui; Sun, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o374 - o375
• a: 8.6363 ± 0.0003 Å
• b: 9.6144 ± 0.0003 Å
• c: 12.0887 ± 0.0004 Å
• α: 107.319 ± 0.001°
• β: 104.509 ± 0.001°
• γ: 104.854 ± 0.0009°
• Cell volume: 866.18 ± 0.05 ų
• Cell temperature: 297.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes