Information card for entry 2227746

Structure parameters

• Chemical name: (<i>E</i>)-Methyl 2-(3-cinnamoylthioureido)acetate
• Formula: C13 H14 N2 O3 S
• Calculated formula: C13 H14 N2 O3 S
• SMILES: S=C(NC(=O)/C=C/c1ccccc1)NCC(=O)OC
• Title of publication: (<i>E</i>)-Methyl 2-(3-cinnamoylthioureido)acetate
• Authors of publication: Hassan, Ibrahim N.; Yamin, Bohari M.; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2242
• a: 4.992 ± 0.002 Å
• b: 11.72 ± 0.005 Å
• c: 12.542 ± 0.006 Å
• α: 112.999 ± 0.007°
• β: 91.492 ± 0.007°
• γ: 96.258 ± 0.007°
• Cell volume: 669.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes