Information card for entry 2224071

Structure parameters

• Chemical name: 2,4-Dichloro-6-((1<i>R</i>)-1-{[(<i>R</i>)-(2- chlorophenyl)(cyclopentyl)methyl]amino}ethyl)phenol
• Formula: C20 H22 Cl3 N O
• Calculated formula: C20 H22 Cl3 N O
• SMILES: Clc1cc(c(O)c(Cl)c1)[C@H](N[C@@H](c1c(Cl)cccc1)C1CCCC1)C
• Title of publication: 2,4-Dichloro-6-((1<i>R</i>)-1-{[(<i>R</i>)-(2-chlorophenyl)(cyclopentyl)methyl]amino}ethyl)phenol
• Authors of publication: Zhang, Guang-You; Chen, Di-Juan; Wang, Shu-Hong; Yang, Ting; Chang, Jian-Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2759
• a: 8.4132 ± 0.0007 Å
• b: 13.6767 ± 0.001 Å
• c: 17.0018 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1956.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes