Information card for entry 2201601

Structure parameters

• Chemical name: 2-[2-(Phenylsulfonyl)ethyl]cyclopentanone
• Formula: C13 H16 O3 S
• Calculated formula: C13 H16 O3 S
• SMILES: S(=O)(=O)(CCC1C(=O)CCC1)c1ccccc1
• Title of publication: 2-[2'-(Phenylsulfonyl)ethyl]cyclopentanone
• Authors of publication: Wendy A. Loughlin; Michelle A. McCleary; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1418 - o1420
• a: 11.986 ± 0.002 Å
• b: 12.387 ± 0.006 Å
• c: 9.2183 ± 0.0013 Å
• α: 90°
• β: 110.293 ± 0.014°
• γ: 90°
• Cell volume: 1283.7 ± 0.7 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes