Crystallography Open Database

Information card for entry 4026917

Preview

Coordinates	4026917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 F3 N O5
Calculated formula	C14 H14 F3 N O5
SMILES	O1C(=N[C@@]([C@@H]1C(=O)OCC)(O)C(F)(F)F)c1ccc(cc1)OC.O1C(=N[C@]([C@H]1C(=O)OCC)(O)C(F)(F)F)c1ccc(cc1)OC
Title of publication	Diverse Trifluoromethyl Heterocycles from a Single Precursor
Authors of publication	Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1396 - 1405
a	9.5898 ± 0.0011 Å
b	15.653 ± 0.0015 Å
c	11.0541 ± 0.0013 Å
α	90°
β	115.637 ± 0.014°
γ	90°
Cell volume	1496 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178448 (current)	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 4/02/69.	4026917.cif
80981	2013-04-12	cif/ Adding structures of 4026917 via cif-deposit CGI script.	4026917.cif