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Information card for entry 2233159
Preview
| Coordinates | 2233159.cif |
|---|---|
| Structure factors | 2233159.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>S</i>)-4-Phenyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazole |
|---|---|
| Formula | C18 H16 N2 S |
| Calculated formula | C18 H16 N2 S |
| SMILES | s1c(nc(c1)c1ccccc1)[C@H]1NCc2ccccc2C1 |
| Title of publication | (<i>S</i>)-4-Phenyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazole |
| Authors of publication | Pawar, Sunayna; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o176 |
| a | 16.223 ± 0.001 Å |
| b | 16.223 ± 0.001 Å |
| c | 4.813 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1097.01 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2233159.cif 2233159.hkl |
| 181253 | 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 2/23/31. |
2233159.cif 2233159.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. |
2233159.cif 2233159.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233159.cif 2233159.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. | 2233159.cif 2233159.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233159.cif 2233159.hkl |
| 32218 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233159 via cif-deposit CGI script. |
2233159.cif |
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Users of the data should acknowledge the original authors of the
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