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Information card for entry 2230352
Preview
| Coordinates | 2230352.cif |
|---|---|
| Structure factors | 2230352.hkl |
| Original IUCr paper | HTML |
| Common name | 6,7-Dimethoxy-3-methoxycarbonyl-1-(2-methoxyphenyl)-3,4-dihydroisoquinoline 2-oxide |
|---|---|
| Chemical name | 6,7-dimethoxy-3-(methoxycarbonyl)-1-(2-methoxyphenyl)- 3,4-dihydroisoquinolin-2-ium-2-olate |
| Formula | C20 H21 N O6 |
| Calculated formula | C20 H21 N O6 |
| SMILES | O=N1=C(c2cc(OC)c(OC)cc2CC1C(=O)OC)c1ccccc1OC |
| Title of publication | 6,7-Dimethoxy-3-methoxycarbonyl-1-(2-methoxyphenyl)-3,4-dihydroisoquinoline 2-oxide |
| Authors of publication | Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1352 |
| a | 5.4765 ± 0.0001 Å |
| b | 21.9984 ± 0.0006 Å |
| c | 15.0007 ± 0.0004 Å |
| α | 90° |
| β | 92.774 ± 0.002° |
| γ | 90° |
| Cell volume | 1805.08 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181225 (current) | 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 2/23/03. |
2230352.cif 2230352.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. |
2230352.cif 2230352.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230352.cif 2230352.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. | 2230352.cif 2230352.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230352.cif 2230352.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230352.cif 2230352.hkl |
| 22332 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230352 via cif-deposit CGI script. |
2230352.cif |
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Users of the data should acknowledge the original authors of the
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