Information card for entry 4037027

Structure parameters

• Formula: C15 H9 Br2 N3 O2 S
• Calculated formula: C15 H9 Br2 N3 O2 S
• SMILES: Brc1ccc(/N=C/2SC(=C\N(=O)=O)/N2c2ccc(Br)cc2)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: 7.489 ± 0.003 Å
• b: 9.986 ± 0.004 Å
• c: 21.492 ± 0.009 Å
• α: 90°
• β: 91.551 ± 0.01°
• γ: 90°
• Cell volume: 1606.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No