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Information card for entry 2237488
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| Coordinates | 2237488.cif |
|---|---|
| Structure factors | 2237488.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>E</i>)-1-(2-Methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one |
|---|---|
| Formula | C24 H19 N O S |
| Calculated formula | C24 H19 N O S |
| SMILES | s1c(/C=C/C(=O)c2c(c3c(nc2C)cccc3)c2ccccc2)c(cc1)C |
| Title of publication | (2<i>E</i>)-1-(2-Methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one |
| Authors of publication | Prasath, R.; Bhavana, P.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o426 - o427 |
| a | 10.0815 ± 0.0007 Å |
| b | 10.2956 ± 0.0007 Å |
| c | 10.5403 ± 0.0007 Å |
| α | 71.013 ± 0.006° |
| β | 78.697 ± 0.005° |
| γ | 70.412 ± 0.006° |
| Cell volume | 969.99 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0637 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237488.cif 2237488.hkl |
| 201979 | 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. |
2237488.cif 2237488.hkl |
| 181296 | 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 2/23/74. |
2237488.cif 2237488.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. |
2237488.cif 2237488.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237488.cif 2237488.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237488.cif 2237488.hkl |
| 78780 | 2013-04-02 | cif/ Adding structures of 2237488 via cif-deposit CGI script. |
2237488.cif |
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Users of the data should acknowledge the original authors of the
structural data.