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Information card for entry 2230327
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| Coordinates | 2230327.cif |
|---|---|
| Structure factors | 2230327.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | TIQester |
|---|---|
| Chemical name | (1<i>S</i>,3<i>S</i>)-Methyl 2-benzyl-6,7-dimethoxy- 1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
| Formula | C26 H27 N O4 |
| Calculated formula | C26 H27 N O4 |
| SMILES | O(c1cc2[C@@H](N([C@@H](Cc2cc1OC)C(=O)OC)Cc1ccccc1)c1ccccc1)C |
| Title of publication | (1<i>S</i>,3<i>S</i>)-Methyl 2-benzyl-6,7-dimethoxy-1-phenyl-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 | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1403 |
| a | 9.7797 ± 0.0007 Å |
| b | 5.4646 ± 0.0004 Å |
| c | 20.6959 ± 0.0015 Å |
| α | 90° |
| β | 96.986 ± 0.001° |
| γ | 90° |
| Cell volume | 1097.82 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230327.cif 2230327.hkl |
| 181225 | 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. |
2230327.cif 2230327.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. |
2230327.cif 2230327.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230327.cif 2230327.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. | 2230327.cif 2230327.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230327.cif 2230327.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230327.cif 2230327.hkl |
| 22305 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230327 via cif-deposit CGI script. |
2230327.cif |
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Users of the data should acknowledge the original authors of the
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