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Information card for entry 2234938
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| Coordinates | 2234938.cif |
|---|---|
| Structure factors | 2234938.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-Methylsulfonyl-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one |
|---|---|
| Formula | C10 H8 N4 O3 S |
| Calculated formula | C10 H8 N4 O3 S |
| SMILES | S(=O)(=O)(c1nn2c3c(C(=O)Nc2n1)cccc3)C |
| Title of publication | 2-Methylsulfonyl-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one |
| Authors of publication | Al-Salahi, Rashad; Marzouk, Mohamed; Abbas, Mohammed; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1806 |
| a | 9.6216 ± 0.0002 Å |
| b | 4.9206 ± 0.0001 Å |
| c | 12.1623 ± 0.0003 Å |
| α | 90° |
| β | 106.628 ± 0.002° |
| γ | 90° |
| Cell volume | 551.73 ± 0.02 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
2234938.cif 2234938.hkl |
| 181271 | 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 2/23/49. |
2234938.cif 2234938.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. |
2234938.cif 2234938.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234938.cif 2234938.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. | 2234938.cif 2234938.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234938.cif 2234938.hkl |
| 61555 | 2012-07-05 | cif/ Adding structures of 2234938 via cif-deposit CGI script. |
2234938.cif |
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Users of the data should acknowledge the original authors of the
structural data.