Crystallography Open Database

Information card for entry 4508516

Preview

Coordinates	4508516.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
179621 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/85.	4508516.cif
91526	2013-12-13	cif/ Adding structures of 4508516 via cif-deposit CGI script.	4508516.cif