Crystallography Open Database

Information card for entry 4027259

Preview

Coordinates	4027259.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4S,5S,6S)-N-benzyl-5-(benzylamino)-6-hydroxy-1,2,3-oxathiazepane -4-carboxamide 2,2-dioxide
Formula	C19 H23 N3 O5 S
Calculated formula	C19 H23 N3 O5 S
SMILES	S1(=O)(=O)OC[C@H]([C@@H](NCc2ccccc2)[C@H](N1)C(=O)NCc1ccccc1)O
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	19.998 ± 0.002 Å
b	5.522 ± 0.001 Å
c	18.252 ± 0.005 Å
α	90°
β	96.127 ± 0.005°
γ	90°
Cell volume	2004 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.71069 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.	4027259.cif
81331	2013-04-15	cif/ Adding structures of 4027259 via cif-deposit CGI script.	4027259.cif