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Information card for entry 2241110
Preview
| Coordinates | 2241110.cif |
|---|---|
| Structure factors | 2241110.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Hydroxy-2-(2-oxocycloheptyl)-2,3-dihydro-1<i>H</i>-indene-1,3-dione |
|---|---|
| Formula | C16 H16 O4 |
| Calculated formula | C16 H16 O4 |
| SMILES | O=C1C(C2(O)C(=O)c3ccccc3C2=O)CCCCC1 |
| Title of publication | Crystal structure of 2-hydroxy-2-(2-oxocycloheptyl)-2,3-dihydro-1<i>H</i>-indene-1,3-dione |
| Authors of publication | Ahamed, P. Kaleel; Srinivasan, N.; Ranjith Kumar, R.; Krishnakumar, R. V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o715 - o716 |
| a | 7.4131 ± 0.0005 Å |
| b | 18.8596 ± 0.0013 Å |
| c | 19.0166 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2658.7 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2241110.cif 2241110.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241110.cif 2241110.hkl |
| 158363 | 2015-09-26 | cif/ hkl/ Adding structures of 2241110 via cif-deposit CGI script. |
2241110.cif 2241110.hkl |
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Users of the data should acknowledge the original authors of the
structural data.