Crystallography Open Database

Information card for entry 4025268

Preview

Coordinates	4025268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O4
Calculated formula	C22 H20 O4
SMILES	c1([C@@H]2C3=C(O[C@H]2C(=O)c2ccc(cc2)OC)CCCC3=O)ccccc1.c1([C@H]2C3=C(O[C@@H]2C(=O)c2ccc(cc2)OC)CCCC3=O)ccccc1
Title of publication	Aqueous Iodine(III)-Mediated Stereoselective Oxidative Cyclization for the Synthesis of Functionalized Fused Dihydrofuran Derivatives
Authors of publication	Yang Ye; Linfei Wang; Renhua Fan
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1760 - 1763
a	9.189 ± 0.001 Å
b	22.095 ± 0.002 Å
c	9.5997 ± 0.0011 Å
α	90°
β	116.149 ± 0.001°
γ	90°
Cell volume	1749.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178431 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/52.	4025268.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025268.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025268.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025268.cif
11041	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025268 via cif-deposit CGI script.	4025268.cif