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Information card for entry 2234939
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| Coordinates | 2234939.cif |
|---|---|
| Structure factors | 2234939.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-Chloro-2-methylsulfonyl-1,2,4-triazolo[1,5-<i>a</i>]quinazoline |
|---|---|
| Formula | C10 H7 Cl N4 O2 S |
| Calculated formula | C10 H7 Cl N4 O2 S |
| SMILES | Clc1nc2n(nc(S(=O)(=O)C)n2)c2c1cccc2 |
| Title of publication | 5-Chloro-2-methylsulfonyl-1,2,4-triazolo[1,5-<i>a</i>]quinazoline |
| Authors of publication | Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1809 |
| a | 12.6386 ± 0.0003 Å |
| b | 10.7464 ± 0.0003 Å |
| c | 8.6317 ± 0.0003 Å |
| α | 90° |
| β | 102.459 ± 0.003° |
| γ | 90° |
| Cell volume | 1144.74 ± 0.06 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2234939.cif 2234939.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. |
2234939.cif 2234939.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. |
2234939.cif 2234939.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234939.cif 2234939.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. | 2234939.cif 2234939.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234939.cif 2234939.hkl |
| 61556 | 2012-07-05 | cif/ Adding structures of 2234939 via cif-deposit CGI script. |
2234939.cif |
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Users of the data should acknowledge the original authors of the
structural data.