Information card for entry 2220402

Structure parameters

• Chemical name: (<i>Z</i>)-Methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(methoxyimino)-3-oxobutanoate
• Formula: C13 H12 N2 O4 S2
• Calculated formula: C13 H12 N2 O4 S2
• SMILES: c1cccc2c1nc(s2)SCC(=O)/C(=N/OC)C(=O)OC
• Title of publication: (<i>Z</i>)-Methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(methoxyimino)-3-oxobutanoate
• Authors of publication: Li, Qian-Zhu; Song, Bao-An; Yang, Song; Zheng, Yu-Guo; Guo, Qing-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o37
• a: 8.019 ± 0.003 Å
• b: 10.037 ± 0.004 Å
• c: 10.662 ± 0.005 Å
• α: 76.44 ± 0.02°
• β: 67.997 ± 0.014°
• γ: 74.964 ± 0.015°
• Cell volume: 759.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes