Crystallography Open Database

Information card for entry 1504491

Preview

Coordinates	1504491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O7 S
Calculated formula	C22 H20 O7 S
SMILES	S(=O)(=O)(C1=CC2=C(OC)c3c(OC2C(OC)(OC)C1=O)cccc3)c1ccccc1
Title of publication	Electron-deficient dienes. 5. An inverse-electron-demand Diels-Alder approach to 2-substituted 4-methoxyxanthones and 3,4-dimethoxyxanthones.
Authors of publication	Dang, Anh-Thu; Miller, David O.; Dawe, Louise N.; Bodwell, Graham J.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	233 - 236
a	9.2279 ± 0.0017 Å
b	9.907 ± 0.002 Å
c	11.199 ± 0.002 Å
α	87.802 ± 0.009°
β	71.462 ± 0.008°
γ	86.14 ± 0.01°
Cell volume	968.3 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0555
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
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.	1504491.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504491.cif
42109	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504490, 1504491 via cif-deposit CGI script.	1504491.cif