Crystallography Open Database

Information card for entry 2238714

Preview

Coordinates	2238714.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>N</i>-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide <i>n</i>-hexane 0.25-solvate hemihydrate
Formula	C31 H53 N8 O5
Calculated formula	C31 H53 N8 O5
Title of publication	<i>N</i>-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide <i>n</i>-hexane 0.25-solvate hemihydrate
Authors of publication	Ośmiałowski, Borys; Valkonen, Arto; Checińska, Lilianna
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1617 - o1618
a	10.6055 ± 0.0005 Å
b	12.2181 ± 0.0006 Å
c	14.9774 ± 0.0007 Å
α	88.06 ± 0.003°
β	73.093 ± 0.004°
γ	74.179 ± 0.003°
Cell volume	1784.35 ± 0.16 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1609
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
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.	2238714.cif
91108	2013-12-09	cif/ Adding structures of 2238714 via cif-deposit CGI script.	2238714.cif