Information card for entry 4036470

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: Regio- and Stereoselective Synthesis of Sulfur-Bearing Four-Membered Heterocycles: Direct Access to 2,4-Disubstituted Thietane 1-Oxides.
• Authors of publication: Degennaro, Leonardo; Carroccia, Laura; Parisi, Giovanna; Zenzola, Marina; Romanazzi, Giuseppe; Fanelli, Flavio; Pisano, Luisa; Luisi, Renzo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12201 - 12211
• a: 11.471 ± 0.0008 Å
• b: 7.889 ± 0.0007 Å
• c: 15.246 ± 0.001 Å
• α: 90°
• β: 93.537 ± 0.008°
• γ: 90°
• Cell volume: 1377.05 ± 0.18 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: 0.0989
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No