Information card for entry 2202894

Structure parameters

• Chemical name: N'-(2-Chlorobenzoyl)-N-(pyrrolidin-1-yl)thiourea
• Formula: C12 H13 Cl N2 O S
• Calculated formula: C12 H13 Cl N2 O S
• SMILES: Clc1ccccc1C(=O)NC(=S)N1CCCC1
• Title of publication: <i>N</i>'-(2-Chlorobenzoyl)-<i>N</i>-(pyrrolidin-1-yl)thiourea
• Authors of publication: Emen, Fatih Mehmet; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1159 - o1160
• a: 7.299 ± 0.001 Å
• b: 10.039 ± 0.001 Å
• c: 10.096 ± 0.001 Å
• α: 67.03 ± 0.01°
• β: 69.32 ± 0.01°
• γ: 88.43 ± 0.01°
• Cell volume: 631.98 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0857
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes