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Information card for entry 2226264
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| Coordinates | 2226264.cif |
|---|---|
| Structure factors | 2226264.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 8a-Methyl-5,6,8,8a,9,10-hexahydro-10,12a- epoxyisoindolo[1,2-<i>a</i>]isoquinolinium iodide |
|---|---|
| Formula | C17 H18 I N O |
| Calculated formula | C17 H18 I N O |
| SMILES | [I-].O1[C@@H]2C[C@@]3(C[N+]4CCc5c(cccc5)C=4[C@]13C=C2)C.[I-].O1[C@H]2C[C@]3(C[N+]4CCc5c(cccc5)C=4[C@@]13C=C2)C |
| Title of publication | 8a-Methyl-5,6,8,8a,9,10-hexahydro-10,12a-epoxyisoindolo[1,2-<i>a</i>]isoquinolinium iodide |
| Authors of publication | Toze, Flavien A. A.; Ershova, Julya D.; Obushak, Mykola D.; Zubkov, Fedor I.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1388 - o1389 |
| a | 15.5047 ± 0.0006 Å |
| b | 8.0757 ± 0.0003 Å |
| c | 25.1874 ± 0.0012 Å |
| α | 90° |
| β | 104.204 ± 0.001° |
| γ | 90° |
| Cell volume | 3057.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0523 |
| Weighted residual factors for all reflections included in the refinement | 0.0536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2226264.cif 2226264.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. |
2226264.cif 2226264.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. |
2226264.cif 2226264.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226264.cif 2226264.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. | 2226264.cif 2226264.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226264.cif 2226264.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. |
2226264.cif 2226264.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226264.cif |
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Users of the data should acknowledge the original authors of the
structural data.