Crystallography Open Database

Information card for entry 2238923

Preview

Coordinates	2238923.cif
Original IUCr paper	HTML

Structure parameters

Common name	Raltegravir monohydrate
Chemical name	<i>N</i>-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate
Formula	C20 H23 F N6 O6
Calculated formula	C20 H23 F N6 O6
SMILES	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C.O
Title of publication	Raltegravir monohydrate
Authors of publication	Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1743 - o1744
a	8.386 ± 0.0006 Å
b	11.861 ± 0.0009 Å
c	12.1102 ± 0.0009 Å
α	110.481 ± 0.007°
β	108.093 ± 0.007°
γ	92.329 ± 0.006°
Cell volume	1057.43 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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 all reflections	0.0932
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.206
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238923.cif
92340	2014-01-12	cif/ Adding structures of 2238923 via cif-deposit CGI script.	2238923.cif