Information card for entry 2210598

Structure parameters

• Chemical name: 1-Cyclopropylcarbonyl-3-(2-pyridyl)thiourea
• Formula: C10 H11 N3 O S
• Calculated formula: C10 H11 N3 O S
• SMILES: S=C(Nc1ncccc1)NC(=O)C1CC1
• Title of publication: 1-Cyclopropylcarbonyl-3-(2-pyridyl)thiourea
• Authors of publication: Bin Liu; Li Tian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4280 - o4281
• a: 8.457 ± 0.003 Å
• b: 12.178 ± 0.004 Å
• c: 10.998 ± 0.004 Å
• α: 90°
• β: 96.958 ± 0.004°
• γ: 90°
• Cell volume: 1124.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes