Crystallography Open Database

Information card for entry 7222923

Preview

Coordinates	7222923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 I O2 S
Calculated formula	C15 H9 I O2 S
SMILES	c1(ccccc1)C(=O)c1c(c(c2c(c1)scc2)I)O
Title of publication	CuO/I2-mediated intramolecular annulation for the synthesis of 2-aroyl-3-hydroxy-4-iodonaphthalenes
Authors of publication	Cai, Qun; Yang, Yan; Li, Deng-Kui; Jia, Feng-Cheng; Xu, Cheng; Wu, An-Xin
Journal of publication	RSC Adv.
Year of publication	2015
a	16.603 ± 0.003 Å
b	4.1488 ± 0.0008 Å
c	19.295 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1329.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222923.cif
167952	2015-10-14	cif/ Adding structures of 7222922, 7222923, 7222924 via cif-deposit CGI script.	7222923.cif