Crystallography Open Database

Information card for entry 4114304

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Structure parameters

Formula	C15 H13 Cl2 N O2 S
Calculated formula	C15 H13 Cl2 N O2 S
SMILES	c1(ccccc1)/C(=C(\CCl)NS(=O)(=O)c1ccccc1)Cl
Title of publication	A Catalytic Reaction of Alkynes via Multiple-Site Functionalization
Authors of publication	Subramanian Karur; S. R. S. Saibabu Kotti; Xin Xu; John F. Cannon; Allan Headley; Guigen Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	13340 - 13341
a	16.4042 ± 0.0013 Å
b	9.1502 ± 0.0011 Å
c	21.1802 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3179.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
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.	4114304.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.	4114304.cif
178914	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 4/11/43.	4114304.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114304.cif
67601	2012-10-01	cif/ Adding structures of 4114304 via cif-deposit CGI script.	4114304.cif