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Information card for entry 2231742
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| Coordinates | 2231742.cif |
|---|---|
| Structure factors | 2231742.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,7-Dimethyl-1,3-thiazolo[4,5-<i>d</i>]pyridazin-4(5<i>H</i>)-one |
|---|---|
| Formula | C7 H7 N3 O S |
| Calculated formula | C7 H7 N3 O S |
| SMILES | s1c(nc2c(=O)[nH]nc(c12)C)C |
| Title of publication | 2,7-Dimethyl-1,3-thiazolo[4,5-<i>d</i>]pyridazin-4(5<i>H</i>)-one |
| Authors of publication | Al-Youbi, Abdulrahman O.; Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2467 |
| a | 6.9262 ± 0.0004 Å |
| b | 7.054 ± 0.0004 Å |
| c | 8.8079 ± 0.0006 Å |
| α | 71.002 ± 0.006° |
| β | 75.845 ± 0.005° |
| γ | 85.57 ± 0.005° |
| Cell volume | 394.54 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2231742.cif 2231742.hkl |
| 181239 | 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 2/23/17. |
2231742.cif 2231742.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. |
2231742.cif 2231742.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231742.cif 2231742.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. | 2231742.cif 2231742.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231742.cif 2231742.hkl |
| 27881 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231742 via cif-deposit CGI script. |
2231742.cif |
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Users of the data should acknowledge the original authors of the
structural data.