Crystallography Open Database

Information card for entry 1519857

1519856 << 1519857 >> 1519858

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Coordinates	1519857.cif
External links	PubChem

Structure parameters

Formula	C13 H13 N O5 S
Calculated formula	C13 H13 N O5 S
SMILES	C(#N)C(=C\OCC(=O)OCC)/S(=O)(=O)c1ccccc1
Title of publication	((E)-2-Benzenesulfonyl-2-cyano-vinyloxy)-acetic acid ethyl ester
Authors of publication	McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	288
a	15.8005 ± 0.0006 Å
b	5.1763 ± 0.0001 Å
c	16.9786 ± 0.0006 Å
α	90°
β	99.723 ± 0.002°
γ	90°
Cell volume	1368.7 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519857.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519857.cif
137186	2015-05-22	cif/ Adding structures of 1519857 via cif-deposit CGI script.	1519857.cif