Crystallography Open Database

Information card for entry 1518582

Preview

Coordinates	1518582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F N O3
Calculated formula	C17 H14 F N O3
SMILES	N1([C@H](c2ccccc2)COC1=O)C(=O)[C@H](F)c1ccccc1
Title of publication	A Highly Regio- and Stereoselective Synthesis of α-Fluorinated Imides via Fluorination of Chiral Enamides.
Authors of publication	Xu, Yan-Shuang; Tang, Yu; Feng, He-Jing; Liu, Ji-Tian; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	572 - 575
a	6.5754 ± 0.0013 Å
b	10.311 ± 0.002 Å
c	11.071 ± 0.002 Å
α	90°
β	95.19 ± 0.03°
γ	90°
Cell volume	747.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0874
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518582.cif
133003	2015-03-04	cif/ Updating files of 1518581, 1518582 Original log message: Adding full bibliography for 1518581--1518582.cif.	1518582.cif
129961	2015-01-17	cif/ Adding structures of 1518582 via cif-deposit CGI script.	1518582.cif