Information card for entry 2218803

Structure parameters

• Chemical name: 1-(3-Cyanophenyl)-3-(2-furoyl)thiourea
• Formula: C13 H9 N3 O2 S
• Calculated formula: C13 H9 N3 O2 S
• SMILES: S=C(NC(=O)c1occc1)Nc1cc(C#N)ccc1
• Title of publication: 1-(3-Cyanophenyl)-3-(2-furoyl)thiourea
• Authors of publication: Theodoro, Jahyr E.; Mascarenhas, Yvonne; Ellena, Javier; Estévez-Hernández, Osvaldo; Duque, Julio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1193
• a: 16.7375 ± 0.0005 Å
• b: 3.8789 ± 0.0001 Å
• c: 19.6739 ± 0.0005 Å
• α: 90°
• β: 96.956 ± 0.001°
• γ: 90°
• Cell volume: 1267.89 ± 0.06 ų
• Cell temperature: 294 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 significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes