Information card for entry 4036404

Structure parameters

• Common name: 04109
• Formula: C6 H9 N O5 S2
• Calculated formula: C6 H9 N O5 S2
• SMILES: CCOC(=O)NC(=O)SSC(=O)OC
• Title of publication: Unexpectedly Stable (Chlorocarbonyl)(N-ethoxycarbonylcarbamoyl)disulfane, and Related Compounds That Model the Zumach-Weiss-Kühle (ZWK) Reaction for Synthesis of 1,2,4-Dithiazolidine-3,5-diones.
• Authors of publication: Barany, George; Britton, Doyle; Chen, Lin; Hammer, Robert P.; Henley, Matthew J.; Schrader, Alex M.; Young, Jr, Victor G
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11313 - 11321
• a: 4.862 ± 0.0008 Å
• b: 11.891 ± 0.002 Å
• c: 17.893 ± 0.003 Å
• α: 90°
• β: 93.661 ± 0.003°
• γ: 90°
• Cell volume: 1032.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0858
• 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: Yes
• Has Fobs: No