Crystallography Open Database

Information card for entry 7203228

7203227 << 7203228 >> 7203229

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Structure parameters

Formula	C22 H20 F N O
Calculated formula	C22 H20 F N O
SMILES	Fc1c(N2C(c3c(cc(OC)cc3)CC2)c2ccccc2)cccc1
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	13.233 ± 0.004 Å
b	11.129 ± 0.003 Å
c	23.205 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	3417.4 ± 1.7 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	0.0443
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7203228.cif
180363	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.	7203228.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203228.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203228.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203228.cif