Crystallography Open Database

Information card for entry 4507574

Preview

Coordinates	4507574.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4S)-6-Chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-2,4-dihydro-1H-3,1- benzoxazin-2-one 1,2-bis(4-pyridyl)ethene cocrystal
Formula	C40 H28 Cl2 F6 N4 O4
Calculated formula	C39.99 H28 Cl2 F6 N4 O4
Title of publication	Toward Novel Solid-State Forms of the Anti-HIV Drug Efavirenz: From Low Screening Success to Cocrystals Engineering Strategies and Discovery of a New Polymorph
Authors of publication	de Melo, Ariane Carla Campos; de Amorim, Isadora Ferreira; Cirqueira, Marilia de Lima; Martins, Felipe Terra
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1558
a	5.1586 ± 0.0006 Å
b	8.9072 ± 0.0009 Å
c	20.768 ± 0.002 Å
α	86.317 ± 0.007°
β	86.355 ± 0.007°
γ	73.313 ± 0.007°
Cell volume	911.17 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1984
Weighted residual factors for all reflections included in the refinement	0.2095
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179611 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75.	4507574.cif
85579	2013-05-07	cif/ Adding structures of 4507574, 4507575, 4507576 via cif-deposit CGI script.	4507574.cif