Crystallography Open Database

Information card for entry 4027260

Preview

Coordinates	4027260.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	aziridino-γ-lactone
Chemical name	(2aS,2a1R,5aS)-tetrahydro-2H-1,4-dioxa-3-thia-2b- azacyclopropa[hi]inden-2-one 3,3-dioxide
Formula	C5 H5 N O5 S
Calculated formula	C5 H5 N O5 S
SMILES	S1(=O)(=O)OC[C@H]2OC(=O)[C@H]3N1[C@@H]23
Title of publication	Rhodium-Catalyzed Intramolecular Formation of N-Sulfamoyl 2,3-Aziridino-γ-lactones and Their Use for the Enantiospecific Synthesis of α,β-Diamino Acid Derivatives
Authors of publication	Marcelo Siqueira Valle; Mauricio Frota Saraiva; Pascal Retailleau; Mauro V. de Almeida; Robert H. Dodd
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5592 - 5599
a	6.465 ± 0.004 Å
b	6.493 ± 0.004 Å
c	17.064 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	716.3 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0679
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
178451 (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 4/02/72.	4027260.cif
81332	2013-04-15	cif/ Adding structures of 4027260 via cif-deposit CGI script.	4027260.cif