Crystallography Open Database

Information card for entry 4108980

Preview

Coordinates	4108980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 F N O3
Calculated formula	C18 H16 F N O3
SMILES	Fc1ccc([C@H]2CC(=O)N(CC2)c2cc3OCOc3cc2)cc1
Title of publication	Chemoselective Hydrogenation of Imides Catalyzed by Cp*Ru(PN) Complexes and Its Application to the Asymmetric Synthesis of Paroxetine
Authors of publication	Masato Ito; Ayaka Sakaguchi; Chika Kobayashi; Takao Ikariya
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	290 - 291
a	6.769 ± 0.005 Å
b	8.058 ± 0.006 Å
c	28.09 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1532.2 ± 1.9 Å³
Cell temperature	193.1 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 significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108980.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108980.cif
57694	2012-05-18	cif/ Adding structures of 4108980 via cif-deposit CGI script.	4108980.cif