Crystallography Open Database

Information card for entry 4026919

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Structure parameters

Formula	C13 H9 Br F3 N O3
Calculated formula	C13 H9 Br F3 N O3
SMILES	o1c(nc(c1C(=O)OCC)C(F)(F)F)c1c(cccc1)Br
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	11.6332 ± 0.0004 Å
b	7.956 ± 0.0002 Å
c	15.6028 ± 0.0004 Å
α	90°
β	111.752 ± 0.004°
γ	90°
Cell volume	1341.27 ± 0.08 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
201982 (current)	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.	4026919.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.	4026919.cif
80983	2013-04-12	cif/ Adding structures of 4026919 via cif-deposit CGI script.	4026919.cif