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Information card for entry 2240810
Preview
Coordinates | 2240810.cif |
---|---|
Structure factors | 2240810.hkl |
Original IUCr paper | HTML |
Common name | (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate |
---|---|
Chemical name | (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate |
Formula | C11 H17 N O4 |
Calculated formula | C11 H17 N O4 |
SMILES | [C@@H]12CC[C@H](CN2C(=O)OC(C)(C)C)OC1=O |
Title of publication | Crystal structure of (1<i>R</i>,4<i>R</i>)-<i>tert</i>-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.2]octane-5-carboxylate |
Authors of publication | Krishnamurthy, Suvratha; Jalli, Venkataprasad; Vagvala, Tarun Chand; Moriguchi, Tetsuji; Tsuge, Akihiko |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 7 |
Pages of publication | o449 - o450 |
a | 9.6472 ± 0.0004 Å |
b | 9.7084 ± 0.0004 Å |
c | 12.2323 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1145.66 ± 0.08 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 K |
Number of distinct elements | 4 |
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 | 0.0306 |
Residual factor for significantly intense reflections | 0.0299 |
Weighted residual factors for significantly intense reflections | 0.0799 |
Weighted residual factors for all reflections included in the refinement | 0.0807 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2240810.html
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