Information card for entry 2232692

Structure parameters

• Chemical name: 1,1-Diethyl-3-(4-methoxybenzoyl)thiourea
• Formula: C13 H18 N2 O2 S
• Calculated formula: C13 H18 N2 O2 S
• SMILES: S=C(NC(=O)c1ccc(OC)cc1)N(CC)CC
• Title of publication: 1,1-Diethyl-3-(4-methoxybenzoyl)thiourea
• Authors of publication: Al-abbasi, Aisha A.; Mohamed Tahir, Mohamed Ibrahim; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3414
• a: 12.9024 ± 0.0005 Å
• b: 10.0095 ± 0.0004 Å
• c: 20.8585 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes