Crystallography Open Database

Information card for entry 4507576

Preview

Coordinates	4507576.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
Formula	C14 H9 Cl F3 N O2
Calculated formula	C14 H9 Cl F3 N O2
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	16.656 ± 0.007 Å
b	5.312 ± 0.002 Å
c	17.227 ± 0.007 Å
α	90°
β	113.59 ± 0.03°
γ	90°
Cell volume	1396.8 ± 1 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4507576.cif
85579	2013-05-07	cif/ Adding structures of 4507574, 4507575, 4507576 via cif-deposit CGI script.	4507576.cif