Crystallography Open Database

Information card for entry 1506592

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Structure parameters

Formula	C17 H14 F5 N O
Calculated formula	C17 H14 F5 N O
SMILES	O1CCN([C@@H](c2ccccc2)c2c(c(c(c(c2F)F)F)F)F)CC1
Title of publication	Synthesis of pentafluorophenylmethylamines via silicon Mannich reaction.
Authors of publication	Dilman, Alexander D.; Belyakov, Pavel A.; Korlyukov, Alexander A.; Struchkova, Marina I.; Tartakovsky, Vladimir A.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	2913 - 2915
a	6.1898 ± 0.0011 Å
b	13.115 ± 0.002 Å
c	18.506 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1502.3 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506592.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506592.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506592.cif
50429	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506591, 1506592 via cif-deposit CGI script.	1506592.cif