Information card for entry 2240895

Structure parameters

• Common name: Pencycuron
• Chemical name: 1-(4-Chlorobenzyl)-1-cyclopentyl-3-phenylurea
• Formula: C19 H21 Cl N2 O
• Calculated formula: C19 H21 Cl N2 O
• SMILES: Clc1ccc(cc1)CN(C1CCCC1)C(=O)Nc1ccccc1
• Title of publication: Crystal structure of pencycuron
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o532
• a: 12.1585 ± 0.0005 Å
• b: 8.6721 ± 0.0004 Å
• c: 32.6152 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3438.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes