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Information card for entry 1505673
Preview
| Coordinates | 1505673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (R)-7-Benzyloxy-2-methyl-4-(4-methylsulfanyl-phenyl)- 1,2,3,4-tetrahydro-isoquinoline (S)-(S)-2,3-Bis-(4-methyl-benzoyloxy)-succinic acid |
|---|---|
| Formula | C69 H71 N2 O11 S2 |
| Calculated formula | C69 H71 N2 O11 S2 |
| SMILES | CSc1ccc(cc1)[C@@H]1c2c(CN(C1)C)cc(cc2)OCc1ccccc1.CSc1ccc(cc1)[C@H]1CN(Cc2c1ccc(c2)OCc1ccccc1)C.Cc1ccc(cc1)C(=O)O[C@H](C(=O)O)[C@@H](C(=O)O)OC(=O)c1ccc(cc1)C.CO |
| Title of publication | A Practical Synthesis of Enantiopure 7-Alkoxy-4-aryl-tetrahydroisoquinoline, a Dual Serotonin Reuptake Inhibitor/Histamine H3Antagonist |
| Authors of publication | Deng, Xiaohu; Liang, Jimmy T.; Liu, Jing; McAllister, Heather; Schubert, Carsten; Mani, Neelakandha S. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2007 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1043 |
| a | 17.36 ± 0.004 Å |
| b | 9.944 ± 0.002 Å |
| c | 18.696 ± 0.004 Å |
| α | 90° |
| β | 108.13 ± 0.03° |
| γ | 90° |
| Cell volume | 3067.2 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.201 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505673.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505673.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505673.cif |
| 46748 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 1505673 via cif-deposit CGI script. |
1505673.cif |
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