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Information card for entry 2240702
Preview
| Coordinates | 2240702.cif |
|---|---|
| Structure factors | 2240702.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(3<i>S</i>,4<i>S</i>)-4-(Anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione |
|---|---|
| Formula | C36 H24 N2 O4 |
| Calculated formula | C36 H24 N2 O4 |
| SMILES | O=C1N([C@@H]([C@H]1N1C(=O)c2cccc3c2c(ccc3)C1=O)c1c2ccccc2cc2ccccc12)c1ccc(OC)cc1.O=C1N([C@H]([C@@H]1N1C(=O)c2cccc3c2c(ccc3)C1=O)c1c2ccccc2cc2ccccc12)c1ccc(OC)cc1 |
| Title of publication | Crystal structure of 2-[(3<i>S</i>,4<i>S</i>)-4-(anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione unknown solvate |
| Authors of publication | Çelik, Ísmail; Akkurt, Mehmet; Jarrahpour, Aliasghar; Rad, Javad Ameri; Çelik, Ömer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o184 - o185 |
| a | 9.988 ± 0.0001 Å |
| b | 29.1281 ± 0.0004 Å |
| c | 11.0751 ± 0.0002 Å |
| α | 90° |
| β | 101.367 ± 0.001° |
| γ | 90° |
| Cell volume | 3158.89 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.119 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.2176 |
| Weighted residual factors for all reflections included in the refinement | 0.2416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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. |
2240702.cif 2240702.hkl |
| 181907 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240702.cif 2240702.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240702.cif 2240702.hkl |
| 136858 | 2015-05-18 | cif/ hkl/ Adding structures of 2240702 via cif-deposit CGI script. |
2240702.cif 2240702.hkl |
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Users of the data should acknowledge the original authors of the
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