Information card for entry 2227289

Structure parameters

• Chemical name: Methyl (<i>Z</i>)-3-({5-[(<i>E</i>)-(<i>tert</i>-butylamino)methylidene]- 4-oxo-4,5-dihydro-1,3-thiazol-2-yl}sulfanyl)prop-2-enoate
• Formula: C12 H16 N2 O3 S2
• Calculated formula: C12 H16 N2 O3 S2
• SMILES: S1/C(C(=O)N=C1S/C=C\C(=O)OC)=C/NC(C)(C)C
• Title of publication: Methyl (<i>Z</i>)-3-({5-[(<i>E</i>)-(<i>tert</i>-butylamino)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}sulfanyl)prop-2-enoate
• Authors of publication: Baharfar, Robabeh; Porahmad, Nasim; Vahdat, S. Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2344 - o2345
• a: 6.011 ± 0.002 Å
• b: 19.333 ± 0.007 Å
• c: 12.87 ± 0.005 Å
• α: 90°
• β: 96.502 ± 0.008°
• γ: 90°
• Cell volume: 1486 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes