Crystallography Open Database

Information card for entry 1518581

Preview

Coordinates	1518581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 F N O3
Calculated formula	C14 H16 F N O3
SMILES	N1([C@@H](C(C)C)COC1=O)C(=O)[C@H](c1ccccc1)F
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	10.68 ± 0.002 Å
b	10.806 ± 0.002 Å
c	12.352 ± 0.003 Å
α	90°
β	107.01 ± 0.03°
γ	90°
Cell volume	1363.2 ± 0.5 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	0.1563
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1518581.cif
176729	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.	1518581.cif
133003	2015-03-04	cif/ Updating files of 1518581, 1518582 Original log message: Adding full bibliography for 1518581--1518582.cif.	1518581.cif
129960	2015-01-17	cif/ Adding structures of 1518581 via cif-deposit CGI script.	1518581.cif