Information card for entry 2229131

Structure parameters

• Chemical name: 3-[(Furan-2-ylmethylidene)amino]-1-(4-methylphenyl)thiourea
• Formula: C13 H13 N3 O S
• Calculated formula: C13 H13 N3 O S
• SMILES: S=C(Nc1ccc(cc1)C)N/N=C/c1ccco1
• Title of publication: 3-[(Furan-2-ylmethylidene)amino]-1-(4-methylphenyl)thiourea
• Authors of publication: Zhang, Yan-Ling; Zhang, Fu-Juan; Xu, Zhi-Hong; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o275
• a: 12.9464 ± 0.0003 Å
• b: 13.8613 ± 0.0003 Å
• c: 16.6155 ± 0.0005 Å
• α: 90°
• β: 118.028 ± 0.002°
• γ: 90°
• Cell volume: 2632.02 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes