Research Article
Synthesis and Molecular Structure of Chiral (2S, 5S)-tert-Butyl 3-Oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate
Table 1
Crystallographic data for (2
S, 5
S)-
tert-butyl 3-oxo-2-oxa-5-azabicyclo
2.2.2
-heptane-5-carboxylate.
| | Empirical formula | C11H17N1O4 | | | Formula weight | 227.26 | | | Temperature | 90 K | | | Wavelength | 0.71073 Å | | | Crystal system | Orthorhombic | | | Space group | P212121 (no. 19) | | | Unit cell dimensions | = 9.6453(10) Å | = 90° | | = 9.7077(10) Å | = 90° | | = 12.2221(12) Å | = 90° | | Volume | 1144.4(2) Å3 | | | 4 | | | Density (calculated) | 1.319 g/cm3 | | | Absorption coefficient | 0.100 mm−1 | | |
(000)
| 489 | | | Crystal size | 0.300 0.300 0.200 mm | | | Theta range for data collection | 2.68 to 25.00° | | | Index ranges | −11 ≤ ≤ 11, −11 ≤ ≤ 11, −14 ≤ ≤ 14 | | | Reflections collected | 11171 | | | Independent reflections | 2035 (int) = 0.0216 | | | Reflections > 2sigma() | 2035 | | | Completeness to theta = 25.00° | 100.0% | | | Absorption correction | Empirical | | | Refinement method | Full-matrix least-squares on | | | Data/restraints/parameters | 2035/0/149 | | | Goodness-of-fit on | 1.038 | | | Final indices > 2sigma() | = 0.0242, = 0.0597 | | | indices (all data) | = 0.0249, = 0.0601 | | | Absolute structure parameter | 0.0(5) | | | Largest diff. peak and hole | 0.158 and −0.126 eÅ−3 | |
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