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Information card for entry 2236251
Preview
| Coordinates | 2236251.cif |
|---|---|
| Structure factors | 2236251.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>Z</i>)-2-(5-Acetyl-4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene)- 3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile |
|---|---|
| Formula | C24 H18 N2 O3 S |
| Calculated formula | C24 H18 N2 O3 S |
| SMILES | S1/C(N(C(=C1C(=O)C)C)c1ccccc1)=C(\C(=O)c1oc2c(c1C)cccc2)C#N |
| Title of publication | (<i>Z</i>)-2-(5-Acetyl-4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene)-3-(3-methyl-1-benzofuran-2-yl)-3-oxopropanenitrile |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Abdel-Aziz, Hatem A.; Ghabbour, Hazem A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2727 |
| a | 9.7836 ± 0.0004 Å |
| b | 6.3682 ± 0.0003 Å |
| c | 16.233 ± 0.0006 Å |
| α | 90° |
| β | 100.351 ± 0.003° |
| γ | 90° |
| Cell volume | 994.92 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 1.54178 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. |
2236251.cif 2236251.hkl |
| 181284 | 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 2/23/62. |
2236251.cif 2236251.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. |
2236251.cif 2236251.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236251.cif 2236251.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. | 2236251.cif 2236251.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236251.cif 2236251.hkl |
| 69820 | 2012-12-21 | cif/ Adding structures of 2236251 via cif-deposit CGI script. |
2236251.cif |
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Users of the data should acknowledge the original authors of the
structural data.