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Information card for entry 2228375
Preview
| Coordinates | 2228375.cif |
|---|---|
| Structure factors | 2228375.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>R</i>,3<i>S</i>)-Methyl 6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
|---|---|
| Formula | C20 H23 N O5 |
| Calculated formula | C20 H23 N O5 |
| SMILES | COc1ccc(cc1)[C@H]1N[C@@H](Cc2c1cc(OC)c(c2)OC)C(=O)OC |
| Title of publication | (1<i>R</i>,3<i>S</i>)-Methyl 6,7-dimethoxy-1-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
| Authors of publication | Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3105 |
| a | 5.3719 ± 0.0007 Å |
| b | 12.1726 ± 0.0014 Å |
| c | 27.021 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1766.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 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 2/22/83. |
2228375.cif 2228375.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. |
2228375.cif 2228375.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228375.cif 2228375.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. | 2228375.cif 2228375.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228375.cif 2228375.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228375.cif 2228375.hkl |
| 5781 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228372, 2228373, 2228374, 2228375, 2228376, 2228377, 2228378, 2228379, 2228380, 2228381 via cif-deposit CGI script. |
2228375.cif |
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Users of the data should acknowledge the original authors of the
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