Information card for entry 2005158

Structure parameters

• Formula: C15 H14 N2 O2 S
• Calculated formula: C15 H14 N2 O2 S
• SMILES: COc1ccc(cc1)NC(=S)NC(=O)c1ccccc1
• Title of publication: 1-Benzoyl-3-(4-methoxyphenyl)thiourea
• Authors of publication: Cao, Y.; Zhao, B.; Zhang, Y.-Q.; Zhang, D.-C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1772 - 1774
• a: 9.835 ± 0.001 Å
• b: 13.484 ± 0.001 Å
• c: 5.44 ± 0.001 Å
• α: 93.51 ± 0.01°
• β: 93.68 ± 0.01°
• γ: 91.462 ± 0.01°
• Cell volume: 718.27 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 20 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 significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.048
• Goodness-of-fit parameter for significantly intense reflections: 1.51
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No