Information card for entry 2228242

Structure parameters

• Chemical name: 1-(4-Hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
• Formula: C16 H18 N2 O4 S
• Calculated formula: C16 H18 N2 O4 S
• SMILES: c1(cc(c(c(c1)OC)OC)OC)NC(=S)Nc1ccc(cc1)O
• Title of publication: 1-(4-Hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
• Authors of publication: Choi, Hyeong; Han, Byung Hee; Shim, Yong Suk; Kang, Sung Kwon; Sung, Chang Keun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3303 - o3304
• a: 10.5705 ± 0.0005 Å
• b: 12.8195 ± 0.0007 Å
• c: 12.4157 ± 0.0007 Å
• α: 90°
• β: 99.434 ± 0.003°
• γ: 90°
• Cell volume: 1659.68 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes