An unusual methylene aziridine refined in P2(1)/c and the nonstandard setting P2(1)/n.
The unusual methylene aziridine 6-tert-butyl-3-oxa-2-thia-1-azabicyclo[5.1.0]oct-6-ene 2,2-dioxide, C(9)H(15)NO(3)S, was found to crystallize with two molecules in the asymmetric unit. The structure was solved in both the approximately orthogonal and the oblique settings of space group No. 14, viz. P2(1)/n and P2(1)/c, respectively. A comparison of these results clearly displayed an increase in the correlation between coordinates in the ac plane for the oblique cell. The increase in the corresponding covariances makes a significant contribution to the standard uncertainties of derived parameters, e.g. bond lengths. Since there is yet no CIF definition for the full variance-covariance matrix, there are clear advantages to reporting the structure in the nonstandard space-group setting.
Feast
George C
GC
Department of Chemistry, Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford OX1 3TA, England.
Haestier
James
J
Page
Lee W
LW
Robertson
Jeremy
J
Thompson
Amber L
AL
Watkin
David J
DJ
D001372:Aza Compounds / Q000737:chemistry*; D001388:Aziridines / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D010087:Oxides / Q000737:chemistry*; D013237:Stereoisomerism
C546050:6-tert-butyl-3-oxa-2-thia-1-azabicyclo(5.1.0)oct-6-ene 2,2-dioxide; D001372:Aza Compounds; D001388:Aziridines; D010087:Oxides