Crystallography Open Database

Information card for entry 1502641

Preview

Coordinates	1502641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cl N O
Calculated formula	C21 H18 Cl N O
SMILES	Clc1ccc([C@H]2Nc3c(c4c(cccc4)cc3)[C@@H]3OCC[C@H]23)cc1.Clc1ccc([C@@H]2Nc3c(c4c(cccc4)cc3)[C@H]3OCC[C@@H]23)cc1
Title of publication	Efficient and highly selective method for the synthesis of benzo(naphtho)quinoline derivatives catalyzed by iodine.
Authors of publication	Wang, Xiang-Shan; Zhou, Jie; Yin, Ming-Yue; Yang, Ke; Tu, Shu-Jiang
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	266 - 269
a	9.2367 ± 0.0006 Å
b	9.6213 ± 0.0013 Å
c	10.4565 ± 0.0008 Å
α	103.872 ± 0.006°
β	114.049 ± 0.004°
γ	92.266 ± 0.006°
Cell volume	813.92 ± 0.14 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	0.0572
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	1502641.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502641.cif
35934	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502641 via cif-deposit CGI script.	1502641.cif