Crystallography Open Database

Information card for entry 4026704

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Structure parameters

Formula	C17 H21 I O3
Calculated formula	C17 H20 I O3
SMILES	IC(=C(\OC(=O)C)c1ccc(OC)cc1)\C1CCCCC1
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	15.499 ± 0.016 Å
b	5.735 ± 0.008 Å
c	19.515 ± 0.02 Å
α	90°
β	94.85 ± 0.03°
γ	90°
Cell volume	1728 ± 3 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
201982 (current)	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.	4026704.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.	4026704.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026704.cif
40779	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026704 via cif-deposit CGI script.	4026704.cif