Crystallography Open Database

Information card for entry 1519467

1519466 << 1519467 >> 1519468

Preview

Coordinates	1519467.cif

Structure parameters

Formula	C14 H22 O6
Calculated formula	C14 H22 O6
SMILES	C1(=O)CC[C@](C)([C@H]2CC[C@@](C)([C@@H](C(=O)OCC)O)O2)O1.C1(=O)CC[C@@](C)([C@@H]2CC[C@](C)([C@H](C(=O)OCC)O)O2)O1
Title of publication	(5,2'-Dimethyl-5'-oxo-octahydro-[2, 2']bifuranyl-5-yl)-hydroxy-acetic acid ethyl ester
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	27
a	9.3133 ± 0.0003 Å
b	15.4441 ± 0.0004 Å
c	9.8424 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1415.69 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519467.cif
136023	2015-05-11	cif/ Adding structures of 1519467 via cif-deposit CGI script.	1519467.cif