Information card for entry 2220555

Structure parameters

• Chemical name: 4-Chloro-2-((1<i>R</i>)-1-{[(<i>R</i>)-(2- chlorophenyl)(cyclopentyl)methyl]amino}propyl)phenol
• Formula: C21 H25 Cl2 N O
• Calculated formula: C21 H25 Cl2 N O
• SMILES: c1(ccc(c(c1)[C@@H](CC)N[C@H](C1CCCC1)c1c(cccc1)Cl)O)Cl
• Title of publication: 4-Chloro-2-((1<i>R</i>)-1-{[(<i>R</i>)-(2-chlorophenyl)(cyclopentyl)methyl]amino}propyl)phenol
• Authors of publication: Zhang, Guang-You; Yang, Ting; Xu, Bao-Wang; Chen, Di-Juan; Wang, Wan-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o123
• a: 10.9802 ± 0.0017 Å
• b: 11.5607 ± 0.0018 Å
• c: 15.536 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1972.1 ± 0.5 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: 0.0405
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes