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Information card for entry 2235472
Preview
| Coordinates | 2235472.cif |
|---|---|
| Structure factors | 2235472.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Methylsulfanyl-9<i>H</i>-1,3,4-thiadiazolo[2,3-<i>b</i>]quinazolin-9-one |
|---|---|
| Formula | C10 H7 N3 O S2 |
| Calculated formula | C10 H7 N3 O S2 |
| SMILES | S1C2=Nc3c(C(=O)N2N=C1SC)cccc3 |
| Title of publication | 2-Methylsulfanyl-9<i>H</i>-1,3,4-thiadiazolo[2,3-<i>b</i>]quinazolin-9-one |
| Authors of publication | El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Swaidan, Ibrahim A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2134 |
| a | 11.8193 ± 0.0004 Å |
| b | 4.9841 ± 0.0002 Å |
| c | 17.4985 ± 0.0006 Å |
| α | 90° |
| β | 91.453 ± 0.003° |
| γ | 90° |
| Cell volume | 1030.48 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0317 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235472.cif 2235472.hkl |
| 201979 | 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. |
2235472.cif 2235472.hkl |
| 181276 | 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 2/23/54. |
2235472.cif 2235472.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. |
2235472.cif 2235472.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235472.cif 2235472.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. | 2235472.cif 2235472.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235472.cif 2235472.hkl |
| 63941 | 2012-08-10 | cif/ Adding structures of 2235472 via cif-deposit CGI script. |
2235472.cif |
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Users of the data should acknowledge the original authors of the
structural data.