Information card for entry 2216553

Structure parameters

• Chemical name: (2-Chlorothiazol-5-yl)methyl 4-nitrophenyl carbonate
• Formula: C11 H7 Cl N2 O5 S
• Calculated formula: C11 H7 Cl N2 O5 S
• SMILES: Clc1sc(COC(=O)Oc2ccc(N(=O)=O)cc2)cn1
• Title of publication: (2-Chlorothiazol-5-yl)methyl 4-nitrophenyl carbonate
• Authors of publication: Wang, Peng; Xu, Hao; Huang, Wen-long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4624 - o4624
• a: 9.738 ± 0.0019 Å
• b: 10.717 ± 0.002 Å
• c: 13.197 ± 0.003 Å
• α: 90°
• β: 109.17 ± 0.03°
• γ: 90°
• Cell volume: 1300.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0935
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.159
• 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: Yes