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Information card for entry 2229846
Preview
| Coordinates | 2229846.cif |
|---|---|
| Structure factors | 2229846.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-6-Bromo-3-{2-[2-(2-chlorobenzylidene)hydrazinyl]thiazol-5-yl}- 2<i>H</i>-chromen-2-one dimethyl sulfoxide monosolvate |
|---|---|
| Formula | C21 H17 Br Cl N3 O3 S2 |
| Calculated formula | C21 H17 Br Cl N3 O3 S2 |
| SMILES | Brc1cc2cc(c(=O)oc2cc1)c1nc(sc1)NN=Cc1ccccc1Cl.S(=O)(C)C |
| Title of publication | (<i>E</i>)-6-Bromo-3-{2-[2-(2-chlorobenzylidene)hydrazinyl]thiazol-5-yl}-2<i>H</i>-chromen-2-one dimethyl sulfoxide monosolvate |
| Authors of publication | Arshad, Afsheen; Osman, Hasnah; Lam, Chan Kit; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o1009 - o1010 |
| a | 6.5806 ± 0.0004 Å |
| b | 15.7789 ± 0.0009 Å |
| c | 20.9378 ± 0.0013 Å |
| α | 90° |
| β | 90.684 ± 0.002° |
| γ | 90° |
| Cell volume | 2173.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 7 |
| 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229846.cif 2229846.hkl |
| 181219 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229846.cif 2229846.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229846.cif 2229846.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229846.cif 2229846.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. | 2229846.cif 2229846.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229846.cif 2229846.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229846.cif 2229846.hkl |
| 19322 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229846 via cif-deposit CGI script. |
2229846.cif |
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Users of the data should acknowledge the original authors of the
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