Crystallography Open Database

Information card for entry 4029595

Preview

Coordinates	4029595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N2 O4
Calculated formula	C16 H12 N2 O4
SMILES	c12c(cc(C(=O)ON=C(C(=O)OCC)C#N)cc1)cccc2
Title of publication	Ethyl 2-Cyano-2-(2-nitrobenzenesulfonyloxyimino)acetate (o-NosylOXY): A Recyclable Coupling Reagent for Racemization-Free Synthesis of Peptide, Amide, Hydroxamate, and Ester.
Authors of publication	Dev, Dharm; Palakurthy, Nani Babu; Thalluri, Kishore; Chandra, Jyoti; Mandal, Bhubaneswar
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5420 - 5431
a	5.9579 ± 0.0004 Å
b	8.2268 ± 0.0007 Å
c	29.991 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1469.99 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1567
Weighted residual factors for all reflections included in the refinement	0.1986
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
178474 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95.	4029595.cif
119189	2014-07-05	cif/ Updating files of 4029595 Original log message: Adding full bibliography for 4029595.cif.	4029595.cif
115608	2014-06-05	cif/ Adding structures of 4029595 via cif-deposit CGI script.	4029595.cif