Crystallography Open Database

Information card for entry 1502157

Preview

Coordinates	1502157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 I N
Calculated formula	C22 H16 I N
SMILES	c1(c(c2ccccc2nc1c1ccc(cc1)C)c1ccccc1)I
Title of publication	Electrophile-driven regioselective synthesis of functionalized quinolines.
Authors of publication	Ali, Shaukat; Zhu, Hai-Tao; Xia, Xiao-Feng; Ji, Ke-Gong; Yang, Yan-Fang; Song, Xian-Rong; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2598 - 2601
a	5.768 ± 0.002 Å
b	16.473 ± 0.006 Å
c	18.703 ± 0.007 Å
α	90°
β	92.573 ± 0.004°
γ	90°
Cell volume	1775.3 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0704
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176729 (current)	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.	1502157.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502157.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502157.cif
35474	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502157 via cif-deposit CGI script.	1502157.cif