Information card for entry 2219130

Structure parameters

• Chemical name: 1-(4-Acetylphenyl)-3-butyrylthiourea
• Formula: C13 H16 N2 O2 S
• Calculated formula: C13 H16 N2 O2 S
• SMILES: S=C(NC(=O)CCC)Nc1ccc(cc1)C(=O)C
• Title of publication: 1-(4-Acetylphenyl)-3-butyrylthiourea
• Authors of publication: Saeed, Sohail; Bhatti, Moazzam Hussain; Yunus, Uzma; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1566
• a: 7.5111 ± 0.0005 Å
• b: 9.7585 ± 0.0008 Å
• c: 10.5036 ± 0.0005 Å
• α: 65.283 ± 0.005°
• β: 76.245 ± 0.004°
• γ: 68.589 ± 0.005°
• Cell volume: 647.78 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes