Information card for entry 4036403

Structure parameters

• Common name: 031026z
• Formula: C14 H18 N2 O4 S2
• Calculated formula: C14 H18 N2 O4 S2
• SMILES: CCOC(=O)/N=C(OCC)\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: 19.338 ± 0.006 Å
• b: 9.106 ± 0.002 Å
• c: 21.687 ± 0.011 Å
• α: 90°
• β: 118.47 ± 0.03°
• γ: 90°
• Cell volume: 3357 ± 2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No