Crystallography Open Database

Information card for entry 4026918

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Structure parameters

Formula	C14 H12 F3 N O4
Calculated formula	C14 H12 F3 N O4
SMILES	o1c(nc(c1C(F)(F)F)C(=O)OCC)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	4.499 ± 0.002 Å
b	11.188 ± 0.006 Å
c	13.464 ± 0.012 Å
α	91.14 ± 0.08°
β	97.51 ± 0.07°
γ	90.08 ± 0.04°
Cell volume	671.8 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.1029
Weighted residual factors for significantly intense reflections	0.3198
Weighted residual factors for all reflections included in the refinement	0.3727
Goodness-of-fit parameter for all reflections included in the refinement	1.757
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026918.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026918.cif
178448	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.	4026918.cif
80982	2013-04-12	cif/ Adding structures of 4026918 via cif-deposit CGI script.	4026918.cif