Journal of Crystallography / 2014 / Article / Tab 1

Research Article

Synthesis and Molecular Structure of tert-Butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate

Table 1

Crystallographic data.

Empirical formulaC11H17N1O4
Formula weight227.26
Temperature123 K
Wavelength1.54187 Å
Crystal systemMonoclinic
Space groupP/c (no. 14)
Unit cell dimensions = 10.217(2) Å
= 11.676(3) Å
= 10.273(2) Å
Volume1117.9(4) Å3
4
Density (calculated)1.350 g/cm3
Absorption coefficient0.857 mm−1
(000)488.00
Crystal size0.300 × 0.250 × 0.100 mm
Theta range for data collection3.79 to 68.26°
Index ranges
Reflections collected13589
Independent reflections2042 (int) = 0.0356
Reflections 1845
Completeness to theta = 68.26°99.8%
Absorption correctionEmpirical
Refinement methodFull-matrix least-squares on
Data/restraints/parameters2042/0/148
Goodness-of-fit on 1.195
Final indices
indices (all data)
Largest diff. peak and hole0.30 and

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