Information card for entry 2209911

Structure parameters

• Chemical name: (E)-5-tert-Butyl-1-cinnamoylthiobiuret
• Formula: C15 H19 N3 O2 S
• Calculated formula: C15 H19 N3 O2 S
• SMILES: S=C(NC(=O)/C=C/c1ccccc1)NC(=O)NC(C)(C)C
• Title of publication: (<i>E</i>)-5-<i>tert</i>-Butyl-1-cinnamoylthiobiuret
• Authors of publication: Xue, Si-Jia; Chai, An; Guo, Yan-Lin; Wang, Qing-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3157 - o3158
• a: 7.898 ± 0.002 Å
• b: 11.91 ± 0.005 Å
• c: 35.17 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3308 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes