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Information card for entry 2018018
Preview
| Coordinates | 2018018.cif |
|---|---|
| Structure factors | 2018018.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | TIQdiphenylmethoxy |
|---|---|
| Chemical name | (1<i>R</i>,3<i>S</i>)-6,7-dimethoxy-3-(methoxydiphenylmethyl)-1-phenyl- 1,2,3,4-tetrahydroisoquinoline |
| Formula | C31 H31 N O3 |
| Calculated formula | C31 H31 N O3 |
| SMILES | O(c1cc2[C@H](N[C@@H](Cc2cc1OC)C(OC)(c1ccccc1)c1ccccc1)c1ccccc1)C |
| Title of publication | Optically active diaryl tetrahydroisoquinoline derivatives |
| Authors of publication | Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o100 - o103 |
| a | 11.4071 ± 0.0014 Å |
| b | 6.475 ± 0.0008 Å |
| c | 16.961 ± 0.002 Å |
| α | 90° |
| β | 101.707 ± 0.002° |
| γ | 90° |
| Cell volume | 1226.7 ± 0.3 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018018.cif 2018018.hkl |
| 180849 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018018.cif 2018018.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018018.cif 2018018.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018018.cif 2018018.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. | 2018018.cif 2018018.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018018.cif 2018018.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2018018.cif 2018018.hkl |
| 17562 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018018, 2018019 via cif-deposit CGI script. |
2018018.cif |
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Users of the data should acknowledge the original authors of the
structural data.