Information card for entry 2211352

Structure parameters

• Chemical name: N-(4-Methoxyphenyl)-N'-(2-methylbenzoyl)thiourea
• Formula: C16 H16 N2 O2 S
• Calculated formula: C16 H16 N2 O2 S
• SMILES: S=C(NC(=O)c1c(cccc1)C)Nc1ccc(OC)cc1
• Title of publication: <i>N</i>-(4-Methoxyphenyl)-<i>N</i>'-(2-methylbenzoyl)thiourea
• Authors of publication: Qian-Jin Li; Chun-long Yang; Xue-Qun Xie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5397 - o5398
• a: 7.691 ± 0.0015 Å
• b: 7.674 ± 0.0015 Å
• c: 25.619 ± 0.005 Å
• α: 90°
• β: 92.19 ± 0.03°
• γ: 90°
• Cell volume: 1510.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes