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Information card for entry 1543038
Preview
| Coordinates | 1543038.cif |
|---|---|
| Structure factors | 1543038.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[6-Chloro-2-(phenanthren-9-yl)quinolin-4-yl]pyrrolidin-2-one |
|---|---|
| Formula | C27 H19 Cl N2 O |
| Calculated formula | C27 H19 Cl N2 O |
| SMILES | c12ccccc1c1ccccc1cc2c1cc(c2cc(ccc2n1)Cl)N1CCCC1=O |
| Title of publication | 1-[6-Chloro-2-(phenanthren-9-yl)quinolin-4-yl]pyrrolidin-2-one |
| Authors of publication | Raja, Rajamani; Kandhasamy, Subramani; Narayanan, Uma Maheswari; Perumal, Paramasivam T.; Dhanapal, Ramu |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160529 |
| a | 14.824 ± 0.003 Å |
| b | 8.2946 ± 0.0017 Å |
| c | 16.924 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2081 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543038.cif 1543038.hkl |
| 181861 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1543038.cif 1543038.hkl |
| 181831 | 2016-04-06 | cif/ hkl/ Adding structures of 1543038 via cif-deposit CGI script. |
1543038.cif 1543038.hkl |
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Users of the data should acknowledge the original authors of the
structural data.