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Information card for entry 2228431
Preview
| Coordinates | 2228431.cif |
|---|---|
| Structure factors | 2228431.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)- 4<i>H</i>-1,2,4-triazole monohydrate |
|---|---|
| Formula | C14 H19 N5 O S |
| Calculated formula | C14 H19 N5 O S |
| SMILES | s1c(Cc2n(c(nn2)C)CCCn2ccnc2)ccc1.O |
| Title of publication | 4-[3-(1<i>H</i>-Imidazol-1-yl)propyl]-3-methyl-5-(thiophen-2-ylmethyl)-4<i>H</i>-1,2,4-triazole monohydrate |
| Authors of publication | Gurumoorthy, Anuradha; Gopalsamy, Vasuki; Ünlüer, Dilek; Kör, Gülcan; Ramamurthi, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3150 - o3151 |
| a | 9.5584 ± 0.0012 Å |
| b | 9.4873 ± 0.001 Å |
| c | 17.644 ± 0.003 Å |
| α | 90° |
| β | 99.36 ± 0.012° |
| γ | 90° |
| Cell volume | 1578.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.121 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228431.cif 2228431.hkl |
| 181205 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228431.cif 2228431.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228431.cif 2228431.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228431.cif 2228431.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. | 2228431.cif 2228431.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228431.cif 2228431.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228431.cif 2228431.hkl |
| 5786 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228422, 2228423, 2228424, 2228425, 2228426, 2228427, 2228428, 2228429, 2228430, 2228431 via cif-deposit CGI script. |
2228431.cif |
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Users of the data should acknowledge the original authors of the
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