Information card for entry 1504701

Structure parameters

• Formula: C8 H13 N O2 S2
• Calculated formula: C8 H13 N O2 S2
• SMILES: S(C(=S)N(C)C)C(=C(\O)C)\C(=O)C
• Title of publication: Carbon tetrabromide-mediated carbon-sulfur bond formation via a sulfenyl bromide intermediate
• Authors of publication: Tan, Jing; Liang, Fushun; Wang, Yeming; Cheng, Xin; Liu, Qun; Yuan, Hongjuan
• Journal of publication: Organic Letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2485 - 2488
• a: 6.1184 ± 0.0013 Å
• b: 27.326 ± 0.006 Å
• c: 7.1032 ± 0.0015 Å
• α: 90°
• β: 111.621 ± 0.003°
• γ: 90°
• Cell volume: 1104 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No