Information card for entry 7153692

Structure parameters

• Formula: C16 H16 O2 S
• Calculated formula: C16 H16 O2 S
• SMILES: S1(=O)C(C(O)(c2ccccc2)c2ccccc2)CC1
• Title of publication: Straightforward access to 4-membered sulfurated heterocycles: introducing a strategy for the single and double functionalization of thietane 1-oxide.
• Authors of publication: Carroccia, Laura; Degennaro, Leonardo; Romanazzi, Giuseppe; Cuocci, Corrado; Pisano, Luisa; Luisi, Renzo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 2180 - 2184
• a: 11.471 Å
• b: 7.889 Å
• c: 15.246 Å
• α: 90°
• β: 93.54°
• γ: 90°
• Cell volume: 1377.05 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: 0.095
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No