Information card for entry 2217696

Structure parameters

• Chemical name: 1-Furoyl-3-methyl-3-phenylthiourea
• Formula: C13 H12 N2 O2 S
• Calculated formula: C13 H12 N2 O2 S
• SMILES: CN(C(=S)NC(=O)c1ccco1)c1ccccc1
• Title of publication: 1-Furoyl-3-methyl-3-phenylthiourea
• Authors of publication: Pérez, Hiram; Mascarenhas, Yvonne; Estévez-Hernández, Osvaldo; Santos Jr, Sauli; Duque, Julio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o513 - o513
• a: 10.242 ± 0.001 Å
• b: 13.525 ± 0.001 Å
• c: 18.432 ± 0.002 Å
• α: 90°
• β: 96.115 ± 0.004°
• γ: 90°
• Cell volume: 2538.7 ± 0.4 ų
• Cell temperature: 150 ± 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes