Information card for entry 2214983

Structure parameters

• Chemical name: (Z)-(2-Aminothiazol-1-ium-4-yl)-2-(tert-butoxycarbonylmethoxyimino)acetate monohydrate
• Formula: C11 H17 N3 O6 S
• Calculated formula: C11 H17 N3 O6 S
• SMILES: N(=C(c1csc(N)[nH+]1)C(=O)[O-])OCC(=O)OC(C)(C)C.O
• Title of publication: (<i>Z</i>)-2-(2-Aminothiazol-1-ium-4-yl)-2-(<i>tert</i>-butoxycarbonylmethoxyimino)acetate monohydrate
• Authors of publication: Xiang-Wei Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3728 - o3728
• a: 10.4504 ± 0.0002 Å
• b: 11.2896 ± 0.0003 Å
• c: 13.0965 ± 0.0003 Å
• α: 90°
• β: 100.407 ± 0.001°
• γ: 90°
• Cell volume: 1519.72 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes