Crystallography Open Database

Information card for entry 2240657

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Structure parameters

Chemical name	5-{3-[2,6-Dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-<i>N</i>-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate
Formula	C58 H86 N8 O11
Calculated formula	C58 H86 N8 O11
Title of publication	Crystal structure of 5-{3-[2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}-<i>N</i>-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate
Authors of publication	Salorinne, K.; Lahtinen, T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	5
Pages of publication	505 - 508
a	6.7137 ± 0.0003 Å
b	14.0263 ± 0.0005 Å
c	16.6757 ± 0.0008 Å
α	113.889 ± 0.004°
β	94.515 ± 0.004°
γ	90.976 ± 0.004°
Cell volume	1429.28 ± 0.12 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0787
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1476
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181906 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06	2240657.cif 2240657.hkl
136446	2015-05-13	cif/ hkl/ Adding structures of 2240657 via cif-deposit CGI script.	2240657.cif 2240657.hkl