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Information card for entry 2238513
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| Coordinates | 2238513.cif |
|---|---|
| Structure factors | 2238513.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Chloro-2-(4-methoxyphenyl)-4-phenylquinoline |
|---|---|
| Formula | C22 H16 Cl N O |
| Calculated formula | C22 H16 Cl N O |
| SMILES | COc1ccc(cc1)c1nc2ccc(cc2c(c1)c1ccccc1)Cl |
| Title of publication | 6-Chloro-2-(4-methoxyphenyl)-4-phenylquinoline |
| Authors of publication | Saravanan, B.; Thamilarasan, V.; Sengottuvelan, N.; Chakkaravarthi, G.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1463 |
| a | 10.5922 ± 0.0005 Å |
| b | 8.2883 ± 0.0003 Å |
| c | 19.1885 ± 0.0009 Å |
| α | 90° |
| β | 92.988 ± 0.003° |
| γ | 90° |
| Cell volume | 1682.29 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1251 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2238513.cif 2238513.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. |
2238513.cif 2238513.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. |
2238513.cif 2238513.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238513.cif 2238513.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238513.cif 2238513.hkl |
| 88650 | 2013-10-02 | cif/ Adding structures of 2238513 via cif-deposit CGI script. |
2238513.cif |
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Users of the data should acknowledge the original authors of the
structural data.