Crystallography Open Database

Information card for entry 1517460

Preview

Coordinates	1517460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 N O6 S2
Calculated formula	C25 H25 N O6 S2
SMILES	S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)CC(=C\C(=O)O)/c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Hypervalent Iodine(III)-Mediated Oxidative Decarboxylation of β,γ-Unsaturated Carboxylic Acids.
Authors of publication	Kiyokawa, Kensuke; Yahata, Shunsuke; Kojima, Takumi; Minakata, Satoshi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4646
a	9.47446 ± 0.00017 Å
b	10.43989 ± 0.00019 Å
c	12.5041 ± 0.0003 Å
α	86.167 ± 0.0009°
β	87.943 ± 0.0008°
γ	74.807 ± 0.0008°
Cell volume	1190.69 ± 0.04 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0411
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1517460.cif
123136	2014-09-06	cif/ Updating files of 1517460 Original log message: Adding full bibliography for 1517460.cif.	1517460.cif
122580	2014-08-28	cif/ Adding structures of 1517460 via cif-deposit CGI script.	1517460.cif