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Information card for entry 2242339
Preview
| Coordinates | 2242339.cif |
|---|---|
| Structure factors | 2242339.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-(Furan-2-ylmethylidene)-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-1-one |
|---|---|
| Formula | C17 H13 N O2 |
| Calculated formula | C17 H13 N O2 |
| SMILES | c12ccccc1c1CCC(=C\c3ccco3)/C(=O)c1[nH]2 |
| Title of publication | Crystal structure of (<i>E</i>)-2-(furan-2-ylmethylidene)-2,3,4,9-tetrahydro-1<i>H</i>-carbazol-1-one |
| Authors of publication | Thiruvalluvar, A.; Sridharan, M.; Rajendra Prasad, K. J.; Zeller, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 59 - 61 |
| a | 15.353 ± 0.003 Å |
| b | 6.3143 ± 0.0013 Å |
| c | 26.941 ± 0.006 Å |
| α | 90° |
| β | 96.446 ± 0.004° |
| γ | 90° |
| Cell volume | 2595.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1207 |
| Residual factor for significantly intense reflections | 0.0802 |
| Weighted residual factors for significantly intense reflections | 0.1337 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| 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. |
2242339.cif 2242339.hkl |
| 205720 | 2018-01-26 | cif/ hkl/ Adding structures of 2242339 via cif-deposit CGI script. |
2242339.cif 2242339.hkl |
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Users of the data should acknowledge the original authors of the
structural data.