Information card for entry 4022744

Structure parameters

• Formula: C14 H15 N O2 S2
• Calculated formula: C14 H15 N O2 S2
• SMILES: S(=O)(=NS(=O)c1ccc(cc1)C)(c1ccccc1)C
• Title of publication: Expedient Synthesis of Sulfinamides from Sulfonyl Chlorides
• Authors of publication: Michael Harmata; Pinguan Zheng; Chaofeng Huang; Maria G. Gomes; Weijiang Ying; Kanok-On Ranyanil; Gayatri Balan; Nathan L. Calkins
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 683 - 685
• a: 9.4928 ± 0.0006 Å
• b: 8.228 ± 0.0005 Å
• c: 9.8444 ± 0.0006 Å
• α: 90°
• β: 111.506 ± 0.001°
• γ: 90°
• Cell volume: 715.38 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No