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Information card for entry 2232944
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| Coordinates | 2232944.cif |
|---|---|
| Structure factors | 2232944.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[2-(4-methoxyphenyl)ethyl]-3-(thiophen-2-ylmethyl)-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-one monohydrate |
|---|---|
| Formula | C16 H19 N3 O3 S |
| Calculated formula | C16 H19 N3 O3 S |
| Title of publication | 4-[2-(4-Methoxyphenyl)ethyl]-3-(thiophen-2-ylmethyl)-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one monohydrate |
| Authors of publication | Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ramamurthi, K.; Ünlüer, Dilek; Çelik, Fatih |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3188 - o3189 |
| a | 6.7945 ± 0.0001 Å |
| b | 30.8791 ± 0.0007 Å |
| c | 7.8564 ± 0.0002 Å |
| α | 90° |
| β | 102.057 ± 0.001° |
| γ | 90° |
| Cell volume | 1611.97 ± 0.06 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0862 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (current) | 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 2/23/29. |
2232944.cif 2232944.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. |
2232944.cif 2232944.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232944.cif 2232944.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. | 2232944.cif 2232944.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232944.cif 2232944.hkl |
| 31835 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232944 via cif-deposit CGI script. |
2232944.cif |
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Users of the data should acknowledge the original authors of the
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