Crystallography Open Database

Information card for entry 1519323

1519322 << 1519323 >> 1519324

Preview

Coordinates	1519323.cif

Structure parameters

Formula	C23 H26 O8
Calculated formula	C23 H26 O8
SMILES	COc1cc(cc(c1OC)OC)[C@H]1[C@H]2[C@@H](C(=O)O1)[C@@H](c1ccc(c(c1)OC)OC)OC2.COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2[C@H](C(=O)O1)[C@H](c1ccc(c(c1)OC)OC)OC2
Title of publication	(1S,4S,5R,8R)-8-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-3,7- dioxabicyclo(3.3.0)octan-2-one
Authors of publication	Hursthouse, Michael B.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	113
a	11.839 ± 0.002 Å
b	8.0773 ± 0.001 Å
c	22.695 ± 0.004 Å
α	90°
β	91.84 ± 0.03°
γ	90°
Cell volume	2169.1 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.2721
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2145
Weighted residual factors for all reflections included in the refinement	0.3345
Goodness-of-fit parameter for all reflections included in the refinement	0.811
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.	1519323.cif
135674	2015-05-07	cif/ Adding structures of 1519323 via cif-deposit CGI script.	1519323.cif