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Information card for entry 2235837
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| Coordinates | 2235837.cif |
|---|---|
| Structure factors | 2235837.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(Adamantan-1-yl)-3-[(2-methoxyethyl)sulfanyl]-4-phenyl-4<i>H</i>-1,2,4-triazole |
|---|---|
| Formula | C21 H27 N3 O S |
| Calculated formula | C21 H27 N3 O S |
| SMILES | COCCSc1nnc(n1c1ccccc1)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | 5-(Adamantan-1-yl)-3-[(2-methoxyethyl)sulfanyl]-4-phenyl-4<i>H</i>-1,2,4-triazole |
| Authors of publication | El-Emam, Ali A.; Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; Chantrapromma, Suchada; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2326 |
| a | 22.5107 ± 0.0005 Å |
| b | 9.7642 ± 0.0002 Å |
| c | 19.5594 ± 0.0003 Å |
| α | 90° |
| β | 116.679 ± 0.001° |
| γ | 90° |
| Cell volume | 3841.43 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235837.cif 2235837.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. |
2235837.cif 2235837.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2235837.cif 2235837.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235837.cif 2235837.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. | 2235837.cif 2235837.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235837.cif 2235837.hkl |
| 65904 | 2012-09-06 | cif/ Adding structures of 2235837 via cif-deposit CGI script. |
2235837.cif |
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Users of the data should acknowledge the original authors of the
structural data.