Information card for entry 2006262

Structure parameters

• Chemical name: 3-phenylsulfonyl-3(2-propenyl)chroman-4-one
• Formula: C18 H16 O4 S
• Calculated formula: C18 H16 O4 S
• SMILES: S(=O)(=O)(C1(COc2ccccc2C1=O)CC=C)c1ccccc1
• Title of publication: 3-Phenylsulfonyl-3-(2-propenyl)chroman-4-one
• Authors of publication: Sriram, D.; Srinivasan, S.; Santhosh, K.C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 793 - 794
• a: 9.89 ± 0.003 Å
• b: 14.122 ± 0.003 Å
• c: 11.856 ± 0.003 Å
• α: 90°
• β: 98.04 ± 0.02°
• γ: 90°
• Cell volume: 1639.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.1337
• Weighted residual factors for significantly intense reflections: 0.1274
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No