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Information card for entry 2240810
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| Coordinates | 2240810.cif |
|---|---|
| Structure factors | 2240810.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240810.cif 2240810.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240810.cif 2240810.hkl |
| 138441 | 2015-06-06 | cif/ hkl/ Adding structures of 2240810 via cif-deposit CGI script. |
2240810.cif 2240810.hkl |
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Users of the data should acknowledge the original authors of the
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