Information card for entry 2215160

Structure parameters

• Chemical name: 1-(2,2-Dimethylcyclopropylcarbonyl)-3-(2-pyridyl)thiourea
• Formula: C12 H15 N3 O S
• Calculated formula: C12 H15 N3 O S
• SMILES: S=C(Nc1ncccc1)NC(=O)C1C(C1)(C)C
• Title of publication: 1-(2,2-Dimethylcyclopropylcarbonyl)-3-(2-pyridyl)thiourea
• Authors of publication: Jing Wang; Li Tian; Shang-Yuan Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3667 - o3667
• a: 13.785 ± 0.005 Å
• b: 10.664 ± 0.004 Å
• c: 18.233 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2680.3 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes