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Information card for entry 2234386
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| Coordinates | 2234386.cif |
|---|---|
| Structure factors | 2234386.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(5-Benzylsulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)- 2,2-dimethylpropan-1-one |
|---|---|
| Formula | C16 H22 N2 O S2 |
| Calculated formula | C16 H22 N2 O S2 |
| SMILES | O=C(C(C)(C)C)N1N=C(SC1(C)C)SCc1ccccc1 |
| Title of publication | 1-(5-Benzylsulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one |
| Authors of publication | Yusof, Mohd Sukeri Mohd; Mutalib, Fatimah Abdul; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1228 |
| a | 16.6174 ± 0.0002 Å |
| b | 10.5178 ± 0.0001 Å |
| c | 9.6758 ± 0.0001 Å |
| α | 90° |
| β | 96.345 ± 0.001° |
| γ | 90° |
| Cell volume | 1680.76 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181265 (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 2/23/43. |
2234386.cif 2234386.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. |
2234386.cif 2234386.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234386.cif 2234386.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. | 2234386.cif 2234386.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234386.cif 2234386.hkl |
| 55659 | 2012-05-05 | cif/ Adding structures of 2234386 via cif-deposit CGI script. |
2234386.cif |
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Users of the data should acknowledge the original authors of the
structural data.