Crystallography Open Database

Information card for entry 4026576

Preview

Coordinates	4026576.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4S,5R)-5-fluoro-4-methyl-3-tosyl-1,2,3-oxathiazepane 2,2-dioxide
Formula	C12 H16 F N O5 S2
Calculated formula	C12 H16 F N O5 S2
SMILES	S1(=O)(=O)OCC[C@@H](F)[C@@H](N1S(=O)(=O)c1ccc(cc1)C)C
Title of publication	Aziridines from Intramolecular Alkene Aziridination of Sulfamates: Reactivity toward Carbon Nucleophiles. Application to the Synthesis of Spisulosine and Its Fluoro Analogue
Authors of publication	Guillaume Malik; Audrey Estéoule; Pascal Retailleau; Philippe Dauban
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7438 - 7448
a	8.481 ± 0.0004 Å
b	11.2846 ± 0.0005 Å
c	15.6157 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1494.5 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0413
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (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 4/02/65.	4026576.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026576.cif
39677	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026576 via cif-deposit CGI script.	4026576.cif