Information card for entry 4036467

Structure parameters

• Formula: C22 H20 O2 S
• Calculated formula: C22 H20 O2 S
• SMILES: S1(=O)[C@H](C(O)(c2ccccc2)c2ccccc2)C[C@H]1c1ccccc1.S1(=O)[C@@H](C(O)(c2ccccc2)c2ccccc2)C[C@@H]1c1ccccc1
• 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: 6.145 ± 0.0004 Å
• b: 8.425 ± 0.0005 Å
• c: 17.675 ± 0.0008 Å
• α: 95.659 ± 0.006°
• β: 95.515 ± 0.006°
• γ: 99.965 ± 0.005°
• Cell volume: 890.87 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No