Crystallography Open Database

Information card for entry 4506576

Preview

Coordinates	4506576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F3 N4 O2
Calculated formula	C21 H19 F3 N4 O2
SMILES	[NH+]1=C2N(C(CC2)(C)c2nc3ccccc3[nH]2)Cc2c1cccc2.FC(F)(F)C(=O)[O-]
Title of publication	General One-pot, Two-Step Protocol Accessing a Range of Novel Polycyclic Heterocycles with High Skeletal Diversity.
Authors of publication	Xu, Zhigang; Ayaz, Muhammad; Cappelli, Alexandra A.; Hulme, Christopher
Journal of publication	ACS combinatorial science
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	460 - 464
a	13.1973 ± 0.0006 Å
b	14.8812 ± 0.0007 Å
c	10.1948 ± 0.0005 Å
α	90°
β	110.978 ± 0.003°
γ	90°
Cell volume	1869.47 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179601 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506576.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506576.cif
66230	2012-09-09	cif/ Adding structures of 4506576 via cif-deposit CGI script.	4506576.cif