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Information card for entry 2241509
Preview
| Coordinates | 2241509.cif |
|---|---|
| Structure factors | 2241509.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 15-(2-Chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one |
|---|---|
| Formula | C34 H25 Cl N2 O2 |
| Calculated formula | C34 H25 Cl N2 O2 |
| SMILES | c12ccccc1cc1c([C@@H]3C[C@@]4(C1=O)[C@@H](c1c(cccc1)Cl)CN([C@]14[C@@]3(c3cccc4c3c1ccc4)O)C)n2.c12ccccc1cc1c([C@H]3C[C@]4(C1=O)[C@H](c1c(cccc1)Cl)CN([C@@]14[C@]3(c3cccc4c3c1ccc4)O)C)n2 |
| Title of publication | Crystal structure of 15-(2-chlorophenyl)-6b-hydroxy-17-methyl-6b,7,16,17-tetrahydro-7,14a-methanonaphtho[1',8':1,2,3]pyrrolo[3',2':8,8<i>a</i>]azuleno[5,6-<i>b</i>]quinolin-14(15<i>H</i>)-one |
| Authors of publication | Joseph, J. M.; Viswanathan, Vijayan; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1091 - o1092 |
| a | 11.1328 ± 0.0002 Å |
| b | 13.0756 ± 0.0003 Å |
| c | 19.0866 ± 0.0004 Å |
| α | 90° |
| β | 103.738 ± 0.001° |
| γ | 90° |
| Cell volume | 2698.91 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241509.cif 2241509.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241509.cif 2241509.hkl |
| 174762 | 2016-01-22 | cif/ hkl/ Adding structures of 2241509 via cif-deposit CGI script. |
2241509.cif 2241509.hkl |
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Users of the data should acknowledge the original authors of the
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