Crystallography Open Database

Information card for entry 4037066

Preview

Structure parameters

Formula	C22 H17 N O
Calculated formula	C22 H17 N O
SMILES	N1(C(=O)/C(=C\c2ccccc2)C1c1ccccc1)c1ccccc1
Title of publication	Stereoselective Synthesis of Ezetimibe via Cross-Metathesis of Homoallylalcohols and α-Methylidene-β-Lactams.
Authors of publication	Humpl, Marek; Tauchman, Jiří; Topolovčan, Nikola; Kretschmer, Jan; Hessler, Filip; Císařová, Ivana; Kotora, Martin; Veselý, Jan
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7692 - 7699
a	6.1702 ± 0.0004 Å
b	15.1497 ± 0.001 Å
c	17.1805 ± 0.0012 Å
α	90°
β	91.704 ± 0.003°
γ	90°
Cell volume	1605.27 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0971
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037066.cif
235624	2019-11-23	cif/ Adding structures of 4037066 via cif-deposit CGI script.	4037066.cif