Information card for entry 2202340

Structure parameters

• Chemical name: N'-(4-Chlorobenzoyl)-N-(pyrrolidin-1-yl)thiourea
• Formula: C12 H13 Cl N2 O S
• Calculated formula: C12 H13 Cl N2 O S
• SMILES: Clc1ccc(cc1)C(=O)NC(=S)N1CCCC1
• Title of publication: <i>N</i>'-(4-Chlorobenzoyl)-<i>N</i>-(pyrrolidin-1-yl)thiourea
• Authors of publication: Kayhan, Esra; 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: o1237 - o1238
• a: 7.8623 ± 0.0007 Å
• b: 14.2934 ± 0.0013 Å
• c: 11.3321 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes