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Information card for entry 2236392
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| Coordinates | 2236392.cif |
|---|---|
| Structure factors | 2236392.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | [2-(Biphenyl-4-yl)-1,3-thiazol-4-yl]methanol |
|---|---|
| Formula | C16 H13 N O S |
| Calculated formula | C16 H13 N O S |
| SMILES | s1cc(nc1c1ccc(cc1)c1ccccc1)CO |
| Title of publication | [2-(Biphenyl-4-yl)-1,3-thiazol-4-yl]methanol |
| Authors of publication | Kaur, Manpreet; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2950 |
| a | 6.05424 ± 0.00018 Å |
| b | 29.3096 ± 0.0009 Å |
| c | 7.2064 ± 0.0002 Å |
| α | 90° |
| β | 92.668 ± 0.003° |
| γ | 90° |
| Cell volume | 1277.37 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2236392.cif 2236392.hkl |
| 181285 | 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 2/23/63. |
2236392.cif 2236392.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. |
2236392.cif 2236392.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236392.cif 2236392.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. | 2236392.cif 2236392.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236392.cif 2236392.hkl |
| 69962 | 2012-12-21 | cif/ Adding structures of 2236392 via cif-deposit CGI script. |
2236392.cif |
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Users of the data should acknowledge the original authors of the
structural data.