Information card for entry 2236953

Structure parameters

• Common name: N-(2-Furoyl)-N'-(2-pyrimidyl)thiourea
• Chemical name: 3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)thiourea
• Formula: C10 H8 N4 O2 S
• Calculated formula: C10 H8 N4 O2 S
• SMILES: S=C(NC(=O)c1occc1)Nc1ncccn1
• Title of publication: 3-[(Furan-2-yl)carbonyl]-1-(pyrimidin-2-yl)thiourea
• Authors of publication: Singh, Durga P.; Pratap, Seema; Gupta, Sushil K.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3300 - o3301
• a: 5.6962 ± 0.0002 Å
• b: 21.053 ± 0.0007 Å
• c: 8.7901 ± 0.0003 Å
• α: 90°
• β: 95.559 ± 0.003°
• γ: 90°
• Cell volume: 1049.17 ± 0.06 ų
• Cell temperature: 122.9 ± 0.2 K
• Ambient diffraction temperature: 122.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes