Information card for entry 2214934

Structure parameters

• Chemical name: 2-{5-Chloro-2-[(4-methoxybenzyl)amino]phenyl}-4-cyclopropyl- 1,1,1-trifluorobut-3-yn-2-ol
• Formula: C21 H19 Cl F3 N O2
• Calculated formula: C21 H19 Cl F3 N O2
• SMILES: Clc1cc(c(NCc2ccc(OC)cc2)cc1)[C@](O)(C(F)(F)F)C#CC1CC1
• Title of publication: 2-{5-Chloro-2-[(4-methoxybenzyl)amino]phenyl}-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Mayekar, Anil N.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3703 - o3704
• a: 8.64 ± 0.0019 Å
• b: 9.7671 ± 0.0009 Å
• c: 22.24 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1876.8 ± 0.6 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 6
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.758
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes