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Information card for entry 2230106
Preview
| Coordinates | 2230106.cif |
|---|---|
| Structure factors | 2230106.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | methyl 3,10-dioxa-2-azatricyclo[6.2.1.0^2,6^]undecane-4-carboxylate |
|---|---|
| Formula | C10 H15 N O4 |
| Calculated formula | C10 H15 N O4 |
| SMILES | N12O[C@H](C(=O)OC)C[C@H]1C[C@@H]1C[C@H]2OC1.N12O[C@@H](C(=O)OC)C[C@@H]1C[C@H]1C[C@@H]2OC1 |
| Title of publication | Racemic methyl 3,10-dioxa-2-azatricyclo[6.2.1.0^2,6^]undecane-4-carboxylate |
| Authors of publication | Moosa, Basem A.; Fazal, Atif; Ali, Shaikh A.; Fettouhi, Mohammed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1245 |
| a | 11.213 ± 0.003 Å |
| b | 7.1075 ± 0.0018 Å |
| c | 12.91 ± 0.003 Å |
| α | 90° |
| β | 91.546 ± 0.005° |
| γ | 90° |
| Cell volume | 1028.5 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230106.cif 2230106.hkl |
| 181223 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230106.cif 2230106.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230106.cif 2230106.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230106.cif 2230106.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230106.cif 2230106.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230106.cif 2230106.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230106.cif 2230106.hkl |
| 20176 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230106 via cif-deposit CGI script. |
2230106.cif |
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Users of the data should acknowledge the original authors of the
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