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Information card for entry 2231212
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| Coordinates | 2231212.cif |
|---|---|
| Structure factors | 2231212.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(2-Chlorophenyl)-2-({5-[4-(methylsulfanyl)benzyl]-4-phenyl-4<i>H</i>- 1,2,4-triazol-3-yl}sulfanyl)acetamide |
|---|---|
| Formula | C24 H21 Cl N4 O S2 |
| Calculated formula | C24 H21 Cl N4 O S2 |
| SMILES | Clc1cc(NC(=O)CSc2nnc(n2c2ccccc2)Cc2ccc(SC)cc2)ccc1 |
| Title of publication | <i>N</i>-(2-Chlorophenyl)-2-({5-[4-(methylsulfanyl)benzyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-yl}sulfanyl)acetamide |
| Authors of publication | Fun, Hoong-Kun; Yeap, Chin Sing; Manjunath, K.; Prasad, D. Jagadeesh; Poojary, Boja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2063 |
| a | 14.2542 ± 0.0007 Å |
| b | 16.3273 ± 0.0009 Å |
| c | 10.1584 ± 0.0006 Å |
| α | 90° |
| β | 96.372 ± 0.001° |
| γ | 90° |
| Cell volume | 2349.6 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1586 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2231212.cif 2231212.hkl |
| 181234 | 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 2/23/12. |
2231212.cif 2231212.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. |
2231212.cif 2231212.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231212.cif 2231212.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. | 2231212.cif 2231212.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231212.cif 2231212.hkl |
| 27125 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231212 via cif-deposit CGI script. |
2231212.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.