Crystallography Open Database

Information card for entry 4028412

Preview

Coordinates	4028412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 F2 N O4
Calculated formula	C24 H23 F2 N O4
SMILES	Fc1ccc([C@@H](O)CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)cc1.O
Title of publication	Total Synthesis of Ezetimibe, a Cholesterol Absorption Inhibitor
Authors of publication	Marcin Śnieżek; Sebastian Stecko; Irma Panfil; Bartłomiej Furman; Marek Chmielewski
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7048 - 7057
a	6.2411 ± 0.0004 Å
b	15.4844 ± 0.0009 Å
c	22.3655 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2161.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.062
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178463 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/84.	4028412.cif
94599	2014-01-24	cif/ Adding structures of 4028412 via cif-deposit CGI script.	4028412.cif