Information card for entry 2216735

Structure parameters

• Chemical name: N-{3-[3-(2,2-Dimethylpropionyl)thioureido]propyl}-2,2-dimethylpropionamide
• Formula: C14 H27 N3 O2 S
• Calculated formula: C14 H27 N3 O2 S
• SMILES: S=C(NC(=O)C(C)(C)C)NCCCNC(=O)C(C)(C)C
• Title of publication: <i>N</i>-{3-[3-(2,2-Dimethylpropionyl)thioureido]propyl}-2,2-dimethylpropionamide
• Authors of publication: Yusof, M. Sukeri M.; Ayob, Noor Adila Che; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4860 - o4860
• a: 9.205 ± 0.003 Å
• b: 20.667 ± 0.007 Å
• c: 10.071 ± 0.003 Å
• α: 90°
• β: 115.707 ± 0.005°
• γ: 90°
• Cell volume: 1726.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes