Information card for entry 2222840

Structure parameters

• Chemical name: <i>S</i>-1,3-Benzothiazol-2-yl (2<i>Z</i>)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate
• Formula: C13 H10 N4 O2 S3
• Calculated formula: C13 H10 N4 O2 S3
• SMILES: s1c(nc(c1)/C(=N/OC)C(=O)Sc1sc2c(n1)cccc2)N
• Title of publication: <i>S</i>-1,3-Benzothiazol-2-yl (2<i>Z</i>)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanethioate
• Authors of publication: Sharif, Shahzad; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Sheikh, Tahir Ali; Qureshi, Muhammad Zahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1805
• a: 13.9725 ± 0.0009 Å
• b: 5.0156 ± 0.0003 Å
• c: 21.7664 ± 0.0014 Å
• α: 90°
• β: 90.001 ± 0.003°
• γ: 90°
• Cell volume: 1525.4 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes