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Information card for entry 2229403
Preview
| Coordinates | 2229403.cif |
|---|---|
| Structure factors | 2229403.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)- 3-(4-chlorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C25 H17 Cl2 N O |
| Calculated formula | C25 H17 Cl2 N O |
| SMILES | Clc1ccc(cc1)/C=C/C(=O)c1c(C)nc2c(c1c1ccccc1)cc(cc2)Cl |
| Title of publication | (2<i>E</i>)-1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one |
| Authors of publication | Sarveswari, S.; Vijayakumar, V.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o624 |
| a | 11.1704 ± 0.0003 Å |
| b | 12.8497 ± 0.0005 Å |
| c | 16.0591 ± 0.0006 Å |
| α | 74.914 ± 0.003° |
| β | 80.603 ± 0.003° |
| γ | 70.789 ± 0.003° |
| Cell volume | 2094.05 ± 0.13 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.149 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181215 (current) | 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 2/22/94. |
2229403.cif 2229403.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. |
2229403.cif 2229403.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229403.cif 2229403.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. | 2229403.cif 2229403.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229403.cif 2229403.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229403.cif 2229403.hkl |
| 17455 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229403 via cif-deposit CGI script. |
2229403.cif |
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Users of the data should acknowledge the original authors of the
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