Crystallography Open Database

Information card for entry 4028414

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Structure parameters

Formula	C31 H25 F2 N O4
Calculated formula	C31 H25 F2 N O4
SMILES	O=C1[C@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)N(O[C@H]2C[C@H](O1)c1ccc(F)cc1)c1ccc(F)cc1
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	10.7715 ± 0.0005 Å
b	9.7199 ± 0.0005 Å
c	12.6088 ± 0.0007 Å
α	90°
β	104.709 ± 0.004°
γ	90°
Cell volume	1276.85 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028414.cif
178463	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.	4028414.cif
94601	2014-01-24	cif/ Adding structures of 4028414 via cif-deposit CGI script.	4028414.cif