Crystallography Open Database

Information card for entry 1513667

Preview

Coordinates	1513667.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RajanBabu1748
Formula	C14 H15 N3 O3 S
Calculated formula	C14 H15 N3 O3 S
SMILES	[C@H]1(CCCC[C@H]1NC(=O)c1ccc(cc1)N(=O)=O)SC#N.[C@@H]1(CCCC[C@@H]1NC(=O)c1ccc(cc1)N(=O)=O)SC#N
Title of publication	Bimetallic catalysis in the highly enantioselective ring‒opening reactions of aziridines
Authors of publication	Wu, Bin; Gallucci, Judith C.; Parquette, Jon R.; RajanBabu, T. V.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1102
a	7.6612 ± 0.0001 Å
b	13.3624 ± 0.0001 Å
c	28.3524 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2902.49 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.053
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
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.	1513667.cif
105103	2014-03-11	cif/ Adding structures of 1513666, 1513667 via cif-deposit CGI script.	1513667.cif