Crystallography Open Database

Information card for entry 1501667

Preview

Coordinates	1501667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 Cl N4 O6
Calculated formula	C24 H21 Cl N4 O6
SMILES	Clc1cc(Oc2cc(cc(c2)C#N)C#N)c(OCCN2C(=O)NC(=O)C=C2)cc1.O(C(=O)C)CC
Title of publication	Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents.
Authors of publication	Bollini, Mariela; Domaoal, Robert A.; Thakur, Vinay V.; Gallardo-Macias, Ricardo; Spasov, Krasimir A.; Anderson, Karen S.; Jorgensen, William L.
Journal of publication	Journal of medicinal chemistry
Year of publication	2011
Journal volume	54
Journal issue	24
Pages of publication	8582 - 8591
a	9.0566 ± 0.0011 Å
b	12.7489 ± 0.0016 Å
c	12.9111 ± 0.0016 Å
α	110.172 ± 0.003°
β	103.14 ± 0.003°
γ	105.713 ± 0.003°
Cell volume	1259.3 ± 0.3 Å³
Cell temperature	223.1 K
Ambient diffraction temperature	223 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 significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.2198
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1501667.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501667.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501667.cif
35024	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501667 via cif-deposit CGI script.	1501667.cif