Information card for entry 2202915

Structure parameters

• Chemical name: N-Ethoxycarbonyl-N'-phenylthiourea
• Formula: C10 H12 N2 O2 S
• Calculated formula: C10 H12 N2 O2 S
• SMILES: S=C(Nc1ccccc1)NC(=O)OCC
• Title of publication: <i>N</i>-Ethoxycarbonyl-<i>N</i>'-phenylthiourea
• Authors of publication: Zhang, You-Ming; Wei, Tai-Bao; Xian, Liang; Lin, Qi; Yu, Kai-Bei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o905 - o906
• a: 5.787 ± 0.001 Å
• b: 10.218 ± 0.002 Å
• c: 10.501 ± 0.002 Å
• α: 109.39 ± 0.02°
• β: 94.41 ± 0.02°
• γ: 100.04 ± 0.01°
• Cell volume: 570.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes