Information card for entry 7157862

Structure parameters

• Formula: C28 H18 F2 O2 S
• Calculated formula: C28 H18 F2 O2 S
• Title of publication: Catalyst-free synthesis of 3,1-benzoxathiin-4-ones/1,3-benzodioxin-4-ones.
• Authors of publication: Muthusamy, Sengodagounder; Malarvizhi, Muthukumar; Suresh, Eringathodi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1508 - 1513
• a: 10.2296 ± 0.0014 Å
• b: 15.605 ± 0.002 Å
• c: 14.042 ± 0.002 Å
• α: 90°
• β: 93.949 ± 0.002°
• γ: 90°
• Cell volume: 2236.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No