Information card for entry 2012868

Structure parameters

• Chemical name: Methyl (R)-5-{2-[1-(tert-butoxycarbonylamino)ethyl]-thiazol-4-yl}-penta- (E,E)-2,4-dienoate
• Formula: C16 H22 N2 O4 S
• Calculated formula: C16 H22 N2 O4 S
• SMILES: s1c(nc(c1)/C=C/C=C/C(=O)OC)[C@H](NC(=O)OC(C)(C)C)C
• Title of publication: Two (<i>E</i>,<i>E</i>)- and (<i>Z</i>,<i>E</i>)-thiazol-5-ylpenta-2,4-dienones
• Authors of publication: Breydo, Leonid; Barnes, Charles L.; Gates, Kent S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o447 - o449
• a: 5.207 ± 0.002 Å
• b: 5.876 ± 0.003 Å
• c: 15.339 ± 0.007 Å
• α: 82.21 ± 0.01°
• β: 81.43 ± 0.01°
• γ: 72.17 ± 0.01°
• Cell volume: 439.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes