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Information card for entry 2228368
Preview
| Coordinates | 2228368.cif |
|---|---|
| Structure factors | 2228368.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>E</i>)-3-(4-Ethoxyphenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one monohydrate |
|---|---|
| Formula | C27 H25 N O3 |
| Calculated formula | C27 H25 N O3 |
| SMILES | O=C(c1c(nc2c(c1c1ccccc1)cccc2)C)/C=C/c1ccc(OCC)cc1.O |
| Title of publication | (2<i>E</i>)-3-(4-Ethoxyphenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one monohydrate |
| Authors of publication | Sarveswari, S.; Vijayakumar, V.; Prasath, R.; Narasimhamurthy, T.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3284 |
| a | 17.4256 ± 0.0004 Å |
| b | 7.624 ± 0.0002 Å |
| c | 18.4117 ± 0.0004 Å |
| α | 90° |
| β | 116.957 ± 0.001° |
| γ | 90° |
| Cell volume | 2180.28 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228368.cif 2228368.hkl |
| 201978 | 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. |
2228368.cif 2228368.hkl |
| 181204 | 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 2/22/83. |
2228368.cif 2228368.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. |
2228368.cif 2228368.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228368.cif 2228368.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. | 2228368.cif 2228368.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228368.cif 2228368.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228368.cif 2228368.hkl |
| 5780 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228362, 2228363, 2228364, 2228365, 2228366, 2228367, 2228368, 2228369, 2228370, 2228371 via cif-deposit CGI script. |
2228368.cif |
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Users of the data should acknowledge the original authors of the
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