Information card for entry 4037026

Structure parameters

• Formula: C16 H12 N4 O4 S
• Calculated formula: C16 H12 N4 O4 S
• SMILES: S1/C(=N\c2ccc(cc2)C)N(C\1=C\N(=O)=O)c1ccc(N(=O)=O)cc1
• 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: 24.524 ± 0.003 Å
• b: 7.0624 ± 0.0009 Å
• c: 19.532 ± 0.003 Å
• α: 90°
• β: 112.705 ± 0.002°
• γ: 90°
• Cell volume: 3120.7 ± 0.7 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.1344
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No