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Information card for entry 2229366
Preview
| Coordinates | 2229366.cif |
|---|---|
| Structure factors | 2229366.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one |
|---|---|
| Formula | C25 H18 Cl N O |
| Calculated formula | C25 H18 Cl N O |
| SMILES | Clc1ccc(cc1)/C=C/C(=O)c1c(nc2ccccc2c1c1ccccc1)C |
| Title of publication | 3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one |
| Authors of publication | Prasath, R.; Bhavana, P.; Butcher, Ray J.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o621 |
| a | 6.5376 ± 0.0002 Å |
| b | 10.0345 ± 0.0004 Å |
| c | 15.6545 ± 0.0006 Å |
| α | 90.845 ± 0.003° |
| β | 95.521 ± 0.003° |
| γ | 107.035 ± 0.003° |
| Cell volume | 976.35 ± 0.06 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2229366.cif 2229366.hkl |
| 181214 | 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 2/22/93. |
2229366.cif 2229366.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. |
2229366.cif 2229366.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229366.cif 2229366.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. | 2229366.cif 2229366.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229366.cif 2229366.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229366.cif 2229366.hkl |
| 17412 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229366 via cif-deposit CGI script. |
2229366.cif |
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Users of the data should acknowledge the original authors of the
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