Crystallography Open Database

Information card for entry 1503649

Preview

Structure parameters

Formula	C22 H17 N O S
Calculated formula	C22 H17 N O S
SMILES	S1c2c(c3c(nc2c2c(OC)cccc2)ccc2c3cccc2)CC1
Title of publication	Efficient Method for the Synthesis of Pyranoquinoline, Thiopyranoquinoline, Thienoquinoline, and Naphtho[2,7]naphthyridine Derivatives Catalyzed by Iodine
Authors of publication	Wang, Xiang-Shan; Li, Qing; Wu, Jian-Rong; Tu, Shu-Jiang
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2009
Journal volume	11
Journal issue	3
Pages of publication	433
a	28.2746 ± 0.0006 Å
b	7.6602 ± 0.0002 Å
c	7.6661 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1660.39 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1955
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503649.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.	1503649.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503649.cif
38837	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503649 via cif-deposit CGI script.	1503649.cif