Crystallography Open Database

Information card for entry 4027560

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Structure parameters

Formula	C17 H14 F6 N2
Calculated formula	C17 H14 F6 N2
SMILES	FC(F)(F)C1(N(Cc2nc(ccc2C1)c1ccccc1)C)C(F)(F)F
Title of publication	Cyclobutene Ring-Opening of Bicyclo[4.2.0]octa-1,6-dienes: Access to CF3-Substituted 5,6,7,8-Tetrahydro-1,7-naphthyridines
Authors of publication	Artur K. Mailyan; Alexander S. Peregudov; Pierre H. Dixneuf; Christian Bruneau; Sergey N. Osipov
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8518 - 8526
a	12.7506 ± 0.001 Å
b	9.9723 ± 0.0008 Å
c	13.5743 ± 0.0011 Å
α	90°
β	116.398 ± 0.001°
γ	90°
Cell volume	1546 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0564
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4027560.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.	4027560.cif
178454	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 4/02/75.	4027560.cif
81644	2013-04-15	cif/ Adding structures of 4027560 via cif-deposit CGI script.	4027560.cif