Crystallography Open Database

Information card for entry 1503650

Preview

Coordinates	1503650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Br N3 O3
Calculated formula	C30 H32 Br N3 O3
SMILES	Brc1cc(c2nc3c(c4c2CN(C(=O)OC(C)(C)C)CC4)c2c(cc3)cccc2)ccc1.O=CN(C)C
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	11.3027 ± 0.0003 Å
b	11.7909 ± 0.0004 Å
c	12.2358 ± 0.0004 Å
α	84.75 ± 0.002°
β	72.521 ± 0.002°
γ	63.339 ± 0.002°
Cell volume	1388.2 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1503650.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503650.cif
38838	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503650 via cif-deposit CGI script.	1503650.cif