Crystallography Open Database

Information card for entry 2019328

2019327 << 2019328 >> 2019329

Preview

Coordinates	2019328.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-<i>tert</i>-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene 2,2-dioxide
Formula	C9 H15 N O3 S
Calculated formula	C9 H15 N O3 S
SMILES	O=S1(=O)OCCC(=C2N1C2)C(C)(C)C
Title of publication	An unusual methylene aziridine refined inP21/cand the nonstandard settingP21/n
Authors of publication	Feast, George C.; Haestier, James; Page, Lee W.; Robertson, Jeremy; Thompson, Amber L.; Watkin, David J.
Journal of publication	Acta Crystallographica Section C Crystal Structure Communications
Year of publication	2009
Journal volume	65
Journal issue	12
Pages of publication	o635 - 8
a	13.8593 ± 0.0003 Å
b	10.5242 ± 0.0002 Å
c	14.8044 ± 0.0004 Å
α	90°
β	92.0014 ± 0.0007°
γ	90°
Cell volume	2158.02 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections	0.1232
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	0.9387
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2019328.cif
96682	2014-01-29	cif/ Adding structures of 2019328, 2019329 via cif-deposit CGI script.	2019328.cif