Crystallography Open Database

Information card for entry 4023296

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Structure parameters

Formula	C17 H11 F4 N O
Calculated formula	C17 H11 F4 N O
SMILES	Fc1c(c2c(nc1c1ccccc1)ccc(OC)c2)C(F)(F)F
Title of publication	One-Pot Synthesis of 3-Fluoro-4-(trifluoromethyl)quinolines from Pentafluoropropen-2-ol and Their Molecular Modification
Authors of publication	Tsuyoshi Hosokawa; Akemi Matsumura; Toshimasa Katagiri; Kenji Uneyama
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	1468 - 1474
a	7.4092 ± 0.0006 Å
b	18.552 ± 0.002 Å
c	10.841 ± 0.001 Å
α	90°
β	107.867 ± 0.008°
γ	90°
Cell volume	1418.3 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4023296.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023296.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023296.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023296.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023296.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023296.cif