Information card for entry 2211864

Structure parameters

• Chemical name: N-Hexanoyl-N'-(6-methyl-2-pyridyl)thiourea
• Formula: C13 H19 N3 O S
• Calculated formula: C13 H19 N3 O S
• SMILES: S=C(NC(=O)CCCCC)Nc1nc(ccc1)C
• Title of publication: <i>N</i>-Hexanoyl-<i>N</i>'-(6-methyl-2-pyridyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Yaakob, Wan Nur Aishah; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o241 - o243
• a: 8.112 ± 0.004 Å
• b: 13.631 ± 0.007 Å
• c: 14.267 ± 0.007 Å
• α: 72.84 ± 0.008°
• β: 73.6 ± 0.008°
• γ: 87.145 ± 0.009°
• Cell volume: 1445 ± 1.3 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: 0.067
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes