Information card for entry 2223648

Structure parameters

• Chemical name: 1-{1-[(2-Chlorothiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4- yl}ethanone
• Formula: C9 H9 Cl N4 O S
• Calculated formula: C9 H9 Cl N4 O S
• SMILES: c1(Cl)ncc(Cn2c(c(C(=O)C)nn2)C)s1
• Title of publication: 1-{1-[(2-Chlorothiazol-5-yl)methyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
• Authors of publication: Chen, Xiao-Bao; Tian, Jia-Hua; Xu, Jing; Yu, Yong; Wang, Qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2840
• a: 10.5421 ± 0.0006 Å
• b: 11.1494 ± 0.0006 Å
• c: 19.8557 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2333.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes