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Information card for entry 2242306
Preview
| Coordinates | 2242306.cif |
|---|---|
| Structure factors | 2242306.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-dihydro-4<i>H</i>-11-thia-1,4a-\ diazabenzo[<i>b</i>]fluorene-3-carboxylate |
|---|---|
| Formula | C24 H18 N2 O4 S |
| Calculated formula | C24 H18 N2 O4 S |
| SMILES | S1C2C(=O)c3c(cccc3)C(=O)C=2N2C1=NC(=C([C@@H]2c1ccccc1)C(=O)OCC)C |
| Title of publication | Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-dihydro-4<i>H</i>-11-thia-1,4a-diazabenzo[<i>b</i>]fluorene-3-carboxylate |
| Authors of publication | Yartsev, Yegor; Lyubashov, Pavel; Povstyanoy, Vyacheslav; Povstyaniy, Mykhailo; Lebedyeva, Iryna |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 124 - 126 |
| a | 8.1038 ± 0.0003 Å |
| b | 13.3915 ± 0.0006 Å |
| c | 18.7377 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2033.45 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| 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 |
|---|---|---|---|
| 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. |
2242306.cif 2242306.hkl |
| 205160 | 2018-01-13 | cif/ hkl/ Adding structures of 2242306 via cif-deposit CGI script. |
2242306.cif 2242306.hkl |
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Users of the data should acknowledge the original authors of the
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