Crystallography Open Database

Information card for entry 4026703

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Structure parameters

Formula	C21 H23 I O6 S
Calculated formula	C21 H23 I O6 S
SMILES	IC(=C(\OC(=O)C)c1ccc(OC)cc1)\CCCOS(=O)(=O)c1ccc(cc1)C
Title of publication	Regio- and Stereoselective Multisubstituted Enol Ester Synthesis
Authors of publication	Noriko Okamoto; Yoshihisa Miwa; Hideki Minami; Kei Takeda; Reiko Yanada
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9133 - 9138
a	5.649 ± 0.004 Å
b	11.099 ± 0.006 Å
c	18.312 ± 0.014 Å
α	88.81 ± 0.03°
β	84.98 ± 0.03°
γ	85.27 ± 0.02°
Cell volume	1139.7 ± 1.3 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026703.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026703.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026703.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026703.cif
40778	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026703 via cif-deposit CGI script.	4026703.cif