Information card for entry 4036469

Structure parameters

• Formula: C23 H22 O2 S
• Calculated formula: C23 H22 O2 S
• SMILES: S1(=O)[C@H](C(O)(c2ccccc2)c2ccccc2)C[C@H]1Cc1ccccc1.S1(=O)[C@@H](C(O)(c2ccccc2)c2ccccc2)C[C@@H]1Cc1ccccc1
• 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: 5.714 ± 0.0006 Å
• b: 17.385 ± 0.002 Å
• c: 19.291 ± 0.003 Å
• α: 90°
• β: 97.533 ± 0.008°
• γ: 90°
• Cell volume: 1899.8 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No