Crystallography Open Database

Information card for entry 2237091

Preview

Coordinates	2237091.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>*)-5- Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
Formula	C23 H38 O5
Calculated formula	C23 H38 O5
SMILES	O=C1OC(=O)[C@H]2[C@H]3O[C@@H]([C@@H]12)[C@H](C3)COCCCCCCCCCCCCCC.O=C1OC(=O)[C@@H]2[C@@H]3O[C@H]([C@H]12)[C@@H](C3)COCCCCCCCCCCCCCC
Title of publication	(1<i>S</i>,2<i>R</i>,3<i>S</i>,4<i>R</i>,5<i>R</i>*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
Authors of publication	Kelly, Colin N.; Sulon, Sarah M.; Pham, Lam N.; Xiang, Kang Rui; Sykora, Richard E.; Forbes, David C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	o3374
a	6.8541 ± 0.0005 Å
b	35.206 ± 0.004 Å
c	9.2992 ± 0.0007 Å
α	90°
β	99.06 ± 0.007°
γ	90°
Cell volume	2216 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 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.	2237091.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2237091.cif
71371	2013-01-18	cif/ Adding structures of 2237091 via cif-deposit CGI script.	2237091.cif