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Information card for entry 2229317
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| Coordinates | 2229317.cif |
|---|---|
| Structure factors | 2229317.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [(1<i>R</i>,3<i>S</i>)-6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin- 3-yl]methanol 2.33-hydrate |
|---|---|
| Formula | C18 H25.67 N O5.33 |
| Calculated formula | C18 H25.6667 N O5.33333 |
| SMILES | O(c1cc2[C@H](N[C@@H](Cc2cc1OC)CO)c1ccccc1)C.O.O.O |
| Title of publication | [(1<i>R</i>,3<i>S</i>)-6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol 2.33-hydrate |
| Authors of publication | Chakka, Sai Kumar; McKay, Michael G.; 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 | 3 |
| Pages of publication | o700 |
| a | 27.95 ± 0.002 Å |
| b | 27.95 ± 0.002 Å |
| c | 5.8035 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3926.3 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229317.cif 2229317.hkl |
| 194389 | 2017-03-21 | cif/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2205087, 2201825, 2201855, 2206148, 2202557, 2203378, 2203517, 2207290, 2203877, 2207687, 2200387, 2200723, 2200867, 2208936, 2218189, 2218199, 2215973, 2215978, 2216941, 2229317, 2223399, 2233158, 2233719, 2233993, 2238223, 2238544, 2241604, 2241873. |
2229317.cif 2229317.hkl |
| 181214 | 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 2/22/93. |
2229317.cif 2229317.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. |
2229317.cif 2229317.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229317.cif 2229317.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. | 2229317.cif 2229317.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229317.cif 2229317.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229317.cif 2229317.hkl |
| 17360 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229317 via cif-deposit CGI script. |
2229317.cif |
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