Crystallography Open Database

Information card for entry 4117764

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Structure parameters

Formula	C17 H13 N O3 S
Calculated formula	C17 H13 N O3 S
SMILES	S(=O)(=O)(n1c(=O)cccc1)/C=C/c1cc2ccccc2cc1
Title of publication	From Olefination to Alkylation: In-Situ Halogenation of Julia-Kocienski Intermediates Leading to Formal Nucleophilic Iodo- and Bromodifluoromethylation of Carbonyl Compounds
Authors of publication	Yanchuan Zhao; Bing Gao; Jinbo Hu
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	5790 - 5793
a	15.9468 ± 0.0008 Å
b	6.0282 ± 0.0004 Å
c	15.2252 ± 0.0008 Å
α	90°
β	91.641 ± 0.004°
γ	90°
Cell volume	1463.01 ± 0.14 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2135
Weighted residual factors for all reflections included in the refinement	0.2361
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117764.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.	4117764.cif
178948	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77.	4117764.cif
74887	2013-03-04	cif/ Adding structures of 4117764 via cif-deposit CGI script.	4117764.cif