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Information card for entry 2235333
Preview
| Coordinates | 2235333.cif |
|---|---|
| Structure factors | 2235333.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-2-(2-Chloro-6-methylquinolin-3-yl)-2,3- dihydroquinolin-4(1<i>H</i>)-one |
|---|---|
| Formula | C19 H15 Cl N2 O |
| Calculated formula | C19 H15 Cl N2 O |
| SMILES | Clc1nc2c(cc1C1Nc3c(C(=O)C1)cccc3)cc(cc2)C |
| Title of publication | <i>rac</i>-2-(2-Chloro-6-methylquinolin-3-yl)-2,3-dihydroquinolin-4(1<i>H</i>)-one |
| Authors of publication | Bouraiou, Abdelmalek; Bouacida, Sofiane; Bertrand, Carboni; Roisnel, Thierry; Belfaitah, Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1701 - o1702 |
| a | 13.8912 ± 0.0008 Å |
| b | 12.4572 ± 0.0004 Å |
| c | 17.8617 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3090.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1516 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2235333.cif 2235333.hkl |
| 181275 | 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 2/23/53. |
2235333.cif 2235333.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. |
2235333.cif 2235333.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235333.cif 2235333.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. | 2235333.cif 2235333.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235333.cif 2235333.hkl |
| 62020 | 2012-07-05 | cif/ Adding structures of 2235333 via cif-deposit CGI script. |
2235333.cif |
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Users of the data should acknowledge the original authors of the
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