Information card for entry 8102229

Structure parameters

• Chemical name: N-ethoxycarbonyl-N'-p-chlorophenylthiourea
• Formula: C10 H11 Cl N2 O2 S
• Calculated formula: C10 H11 Cl N2 O2 S
• SMILES: S=C(Nc1ccc(Cl)cc1)NC(=O)OCC
• Title of publication: Crystal structure of N-ethoxycarbonyl-N'-p-chlorophenyl-thiourea, C~10~H~11~ClN~2~O~2~S
• Authors of publication: Zhang, Bin; Xian, Liang; Xiang, Xiao-Ming
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 447 - 448
• a: 7.3721 ± 0.0009 Å
• b: 7.3909 ± 0.001 Å
• c: 11.574 ± 0.0014 Å
• α: 79.584 ± 0.005°
• β: 77.951 ± 0.006°
• γ: 79.682 ± 0.005°
• Cell volume: 599.98 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No