Crystallography Open Database

Information card for entry 1515063

Preview

Coordinates	1515063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H22 N2 O4 S
Calculated formula	C13 H22 N2 O4 S
SMILES	C=CCC1CC2N(C1)S(=O)(=O)N(C2)C(=O)OC(C)(C)C
Title of publication	Metal-free diamination of alkenes employing bromide catalysis
Authors of publication	Chávez, Patricia; Kirsch, Jonathan; Hövelmann, Claas H.; Streuff, Jan; Martínez-Belmonte, Marta; Escudero-Adán, Eduardo C.; Martin, Eddy; Muñiz, Kilian
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	7
Pages of publication	2375
a	13.355 ± 0.003 Å
b	10.423 ± 0.002 Å
c	11.32 ± 0.002 Å
α	90°
β	107.797 ± 0.007°
γ	90°
Cell volume	1500.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0811
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515063.cif
110854	2014-04-20	cif/ Adding structures of 1515059, 1515060, 1515061, 1515062, 1515063 via cif-deposit CGI script.	1515063.cif