Crystallography Open Database

Information card for entry 4023297

Preview

Coordinates	4023297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F5 N O2
Calculated formula	C17 H14 F5 N O2
SMILES	FC1(F)[C@](O)(c2cc(OC)ccc2N[C@@H]1c1ccccc1)C(F)(F)F.FC1(F)[C@@](O)(c2cc(OC)ccc2N[C@H]1c1ccccc1)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	10.455 ± 0.001 Å
b	14.183 ± 0.003 Å
c	11.467 ± 0.003 Å
α	90°
β	107.785 ± 0.008°
γ	90°
Cell volume	1619.2 ± 0.5 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.685
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4023297.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023297.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023297.cif
1112	2010-04-19	Fixed tags from unrecognised-tag.lst	4023297.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.	4023297.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023297.cif