Information card for entry 2201850

Structure parameters

• Chemical name: Diethyl (4-tert-butyl-1,3-thiazol-2-ylaminomethylene)malonate
• Formula: C15 H23 N2 O4 S
• Calculated formula: C15 H22 N2 O4 S
• SMILES: CCOC(=O)C(=CNc1scc(n1)C(C)(C)C)C(=O)OCC
• Title of publication: Diethyl (4-<i>tert</i>-butyl-1,3-thiazol-2-ylaminomethylene)malonate
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o242 - o243
• a: 19.663 ± 0.004 Å
• b: 13.177 ± 0.003 Å
• c: 13.708 ± 0.003 Å
• α: 90°
• β: 103.69 ± 0.03°
• γ: 90°
• Cell volume: 3450.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1996
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes