Crystallography Open Database

Information card for entry 1543410

Preview

Coordinates	1543410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O7 S2
Calculated formula	C20 H20 N2 O7 S2
SMILES	c12ccccc1C(=NS2(=O)=O)OCC(COCCC)N1C(=O)c2ccccc2S1(=O)=O
Title of publication	Regioselective Intermolecular Diamination and Aminooxygenation of Alkenes with Saccharin.
Authors of publication	Martínez, Claudio; Pérez, Edwin G; Iglesias, Álvaro; Escudero-Adán, Eduardo C; Muñiz, Kilian
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2998 - 3001
a	8.1204 ± 0.0004 Å
b	11.3745 ± 0.0006 Å
c	11.7323 ± 0.0006 Å
α	79.619 ± 0.002°
β	85.682 ± 0.002°
γ	81.305 ± 0.002°
Cell volume	1052.38 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0493
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
184973 (current)	2016-08-05	cif/ Updating files of 1543410, 1543411 Original log message: Adding full bibliography for 1543410--1543411.cif.	1543410.cif
183336	2016-06-11	cif/ Adding structures of 1543410 via cif-deposit CGI script.	1543410.cif