Information card for entry 2003259

Structure parameters

• Common name: Methyl 2-(t-Butylthio)cinnamate
• Chemical name: Methyl 3-[2-(t-Butylthio)phenyl]propenoate
• Formula: C14 H18 O2 S
• Calculated formula: C14 H18 O2 S
• SMILES: c1(c(cccc1)SC(C)(C)C)/C=C/C(=O)OC
• Title of publication: Methyl 3-[2-(<i>tert</i>-Butylthio)phenyl]propenoate
• Authors of publication: Blake, A. J.; Cadogan, J. I. G.; Dijksma, F. J. J.; Gould, R. O.; MacPherson, A. D.; McNab, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 509 - 511
• a: 5.8813 ± 0.0014 Å
• b: 15.474 ± 0.003 Å
• c: 14.919 ± 0.006 Å
• α: 90°
• β: 95.64 ± 0.03°
• γ: 90°
• Cell volume: 1351.2 ± 0.7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.0727
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No