Crystallography Open Database

Information card for entry 7219320

7219319 << 7219320 >> 7219321

Preview

Coordinates	7219320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Cl2 O2
Calculated formula	C16 H11 Cl2 O2
SMILES	Clc1ccc(cc1)[C@]1(OC(=O)c2c1cccc2)[C@H](Cl)C.Clc1ccc(cc1)[C@@]1(OC(=O)c2c1cccc2)[C@@H](Cl)C
Title of publication	Halolactones are potent HIV-1 non-nucleoside reverse transcriptase inhibitors
Authors of publication	Han, Xin; Wu, Haoming; Dong, Chune; Tien, Po; Xie, Wei; Wu, Shuwen; Zhou, Hai-Bing
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	5
Journal issue	13
Pages of publication	10005
a	11.158 ± 0.003 Å
b	12.352 ± 0.003 Å
c	12.264 ± 0.002 Å
α	90°
β	120.845 ± 0.017°
γ	90°
Cell volume	1451.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.258
Residual factor for significantly intense reflections	0.1895
Weighted residual factors for significantly intense reflections	0.4577
Weighted residual factors for all reflections included in the refinement	0.5113
Goodness-of-fit parameter for all reflections included in the refinement	1.744
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
180524 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/93.	7219320.cif
129690	2015-01-16	cif/ Adding structures of 7219320 via cif-deposit CGI script.	7219320.cif