Crystallography Open Database

Information card for entry 7203224

7203223 << 7203224 >> 7203225

Preview

Coordinates	7203224.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-(3-Fluorophenyl)- 2- (4-Fluorophenyl)-6-methoxy-1,2,3,4- tetrahydroisoquinoline
Formula	C22 H19 F2 N O
Calculated formula	C22 H19 F2 N O
SMILES	Fc1ccc(N2C(c3c(CC2)cc(OC)cc3)c2cc(F)ccc2)cc1
Title of publication	Organic fluorine as crystal engineering tool: Evidence from packing features in fluorine substituted isoquinolines
Authors of publication	Choudhury, Angshuman Roy; Row, Tayur N. Guru
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	265
a	10.728 ± 0.003 Å
b	8.023 ± 0.002 Å
c	39.71 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	3417.9 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1118
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
180363 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/32.	7203224.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203224.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203224.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203224.cif