Information card for entry 2230511

Structure parameters

• Chemical name: 2-Chloro-5-chloromethyl-1,3-thiazole
• Formula: C4 H3 Cl2 N S
• Calculated formula: C4 H3 Cl2 N S
• SMILES: s1c(ncc1CCl)Cl
• Title of publication: 2-Chloro-5-chloromethyl-1,3-thiazole
• Authors of publication: Zhao, Ling-Ling; Cheng, Wei-Hua; Cai, Zhao-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1531
• a: 4.243 ± 0.0008 Å
• b: 17.151 ± 0.003 Å
• c: 9.164 ± 0.0018 Å
• α: 90°
• β: 96.82 ± 0.03°
• γ: 90°
• Cell volume: 662.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes