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Information card for entry 2235065
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| Coordinates | 2235065.cif |
|---|---|
| Structure factors | 2235065.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C13 H17 N3 O2 |
| Calculated formula | C13 H17 N3 O2 |
| SMILES | O=c1[nH]nc(n1CCc1ccc(O)cc1)CCC |
| Title of publication | 4-[2-(4-Hydroxyphenyl)ethyl]-3-propyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one |
| Authors of publication | Öztürk Yildirim, Sema; Butcher, Ray J.; Ünlüer, Dilek; Köysal, Yavuz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1651 - o1652 |
| a | 26.267 ± 0.0004 Å |
| b | 26.3371 ± 0.0004 Å |
| c | 15.9037 ± 0.0003 Å |
| α | 90° |
| β | 111.871 ± 0.0019° |
| γ | 90° |
| Cell volume | 10210.2 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2235065.cif 2235065.hkl |
| 181272 | 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 2/23/50. |
2235065.cif 2235065.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. |
2235065.cif 2235065.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235065.cif 2235065.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. | 2235065.cif 2235065.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235065.cif 2235065.hkl |
| 61713 | 2012-07-05 | cif/ Adding structures of 2235065 via cif-deposit CGI script. |
2235065.cif |
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Users of the data should acknowledge the original authors of the
structural data.