Information card for entry 2230187

Structure parameters

• Chemical name: 3-[2-Hydroxy-3-(2,4,6-trimethylphenyl)propyl]-3-methyl-1-phenylthiourea
• Formula: C20 H26 N2 O S
• Calculated formula: C20 H26 N2 O S
• SMILES: S=C(N(CC(O)Cc1c(cc(cc1C)C)C)C)Nc1ccccc1
• Title of publication: 3-[2-Hydroxy-3-(2,4,6-trimethylphenyl)propyl]-3-methyl-1-phenylthiourea
• Authors of publication: Maharramov, Abel M.; Khalilov, Ali N.; Sadikhova, Nurlana D.; Gurbanov, Atash V.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1087
• a: 14.6313 ± 0.0011 Å
• b: 8.1579 ± 0.0006 Å
• c: 16.4455 ± 0.0012 Å
• α: 90°
• β: 109.04 ± 0.001°
• γ: 90°
• Cell volume: 1855.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes