Information card for entry 4036405

Structure parameters

• Common name: 15097a
• Formula: C12 H14 N2 O4 S2
• Calculated formula: C12 H14 N2 O4 S2
• SMILES: CCOC(=O)NC(=O)SSC(=O)N(C)c1ccccc1
• 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: 7.2854 ± 0.0003 Å
• b: 8.4243 ± 0.0003 Å
• c: 12.9967 ± 0.0005 Å
• α: 100.849 ± 0.001°
• β: 94.925 ± 0.001°
• γ: 113.418 ± 0.001°
• Cell volume: 707.36 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No