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Information card for entry 2226207
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| Coordinates | 2226207.cif |
|---|---|
| Structure factors | 2226207.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-2-Methyl-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3- benzoxazocin-4-one |
|---|---|
| Formula | C12 H13 N O2 |
| Calculated formula | C12 H13 N O2 |
| SMILES | N1C(=O)C[C@H]2C[C@]1(C)Oc1c2cccc1.N1C(=O)C[C@@H]2C[C@@]1(C)Oc1c2cccc1 |
| Title of publication | <i>rac</i>-2-Methyl-3,4,5,6-tetrahydro-2<i>H</i>-2,6-methano-1,3-benzoxazocin-4-one |
| Authors of publication | Kettmann, Viktor; Světlík, Jan; Veizerová, Lucia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1402 |
| a | 5.564 ± 0.001 Å |
| b | 9.82 ± 0.002 Å |
| c | 10.596 ± 0.002 Å |
| α | 108.73 ± 0.01° |
| β | 95.09 ± 0.02° |
| γ | 103.6 ± 0.01° |
| Cell volume | 524.37 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226207.cif 2226207.hkl |
| 181183 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/62. |
2226207.cif 2226207.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226207.cif 2226207.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226207.cif 2226207.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. | 2226207.cif 2226207.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226207.cif 2226207.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226207.cif 2226207.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226207.cif |
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Users of the data should acknowledge the original authors of the
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