Information card for entry 4037028

Structure parameters

• Formula: C9 H7 N3 O2 S2
• Calculated formula: C9 H7 N3 O2 S2
• SMILES: S1C(=NS/C1=C\N(=O)=O)Nc1ccccc1
• Title of publication: Formation of 1,4,2-Dithiazolidines or 1,3-Thiazetidines from 1,1-Dichloro-2-nitroethene and Phenylthiourea Derivatives.
• Authors of publication: Feng, Yian; Zou, Minming; Song, Runjiang; Shao, Xusheng; Li, Zhong; Qian, Xuhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10321 - 10327
• a: 7.2909 ± 0.0007 Å
• b: 11.6393 ± 0.0012 Å
• c: 13.0096 ± 0.0012 Å
• α: 90°
• β: 103.522 ± 0.002°
• γ: 90°
• Cell volume: 1073.4 ± 0.18 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: 0.0698
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No