Crystallography Open Database

Information card for entry 4504386

Preview

Coordinates	4504386.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	nevirapine hemi-ethyl acetate solvate
Formula	C17 H18 N4 O2
Calculated formula	C17 H18 N4 O2
Title of publication	Pseudopolymorphs and Intrinsic Dissolution of Nevirapine
Authors of publication	Pereira, Bruno G.; Fonte-Boa, Fabio D.; Resende, Jackson A. L. C.; Pinheiro, Carlos B.; Fernandes, Nelson G.; Yoshida, Maria I.; Vianna-Soares, Cristina D.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	10
Pages of publication	2016 - 2023
a	7.9249 ± 0.0016 Å
b	8.6013 ± 0.0017 Å
c	12.7431 ± 0.0025 Å
α	95.43 ± 0.03°
β	90.16 ± 0.03°
γ	112.33 ± 0.02°
Cell volume	799.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0942
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
211132 (current)	2018-09-23	cif/4/ Updating bibliography in entries 4504385-4504386, 4511304. Marking entry 4511304 as a duplicate of entry 4504385.	4504386.cif
179578	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 4/50/43.	4504386.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504386.cif
45098	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504386 via cif-deposit CGI script.	4504386.cif