Information card for entry 4508516

Structure parameters

• Chemical name: Ethyl 3-{3-[((2R)-3-{[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}- 2-hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate, hydrochloride salt
• Formula: C27 H36 Cl F2 N O4
• Calculated formula: C27 H35.5 Cl F2 N O4
• Title of publication: A Spectroscopic and Diffractometric Study of Polymorphism in Ethyl 3-{3-[((2R)-3-{[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2-hydroxypropyl)oxy]-4,5-difluorophenyl}propanoate Hydrochloride
• Authors of publication: Vogt, Frederick G.; Williams, Glenn R.; Johnson, Matthew N.; Copley, Royston C. B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 5353
• a: 7.9028 ± 0.0013 Å
• b: 13.74 ± 0.003 Å
• c: 13.9223 ± 0.0016 Å
• α: 61.675 ± 0.014°
• β: 86.564 ± 0.013°
• γ: 84.041 ± 0.017°
• Cell volume: 1323.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No