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Information card for entry 2238540
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| Coordinates | 2238540.cif |
|---|---|
| Structure factors | 2238540.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>E</i>)-3-(2-Chlorobenzo[<i>h</i>]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one |
|---|---|
| Formula | C32 H21 Cl N2 O |
| Calculated formula | C32 H21 Cl N2 O |
| SMILES | Clc1nc2c(cc1/C=C/C(=O)c1c(C)nc3c(c1c1ccccc1)cccc3)ccc1c2cccc1 |
| Title of publication | (2<i>E</i>)-3-(2-Chlorobenzo[<i>h</i>]quinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one |
| Authors of publication | Prasath, R.; Sarveswari, S.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1393 |
| a | 7.1354 ± 0.0003 Å |
| b | 10.1627 ± 0.0005 Å |
| c | 17.0127 ± 0.0008 Å |
| α | 78.758 ± 0.004° |
| β | 79.544 ± 0.004° |
| γ | 84.042 ± 0.004° |
| Cell volume | 1186.91 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238540.cif 2238540.hkl |
| 181307 | 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 2/23/85. |
2238540.cif 2238540.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. |
2238540.cif 2238540.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238540.cif 2238540.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238540.cif 2238540.hkl |
| 88680 | 2013-10-02 | cif/ Adding structures of 2238540 via cif-deposit CGI script. |
2238540.cif |
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Users of the data should acknowledge the original authors of the
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