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Information card for entry 7155014
Preview
| Coordinates | 7155014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 F O4 |
|---|---|
| Calculated formula | C18 H13 F O4 |
| SMILES | c1(ccc(cc1)F)C(=O)C1=Cc2cccc(c2OCC1=O)OC |
| Title of publication | Gold(iii)-catalyzed synthesis of aroylbenzo[b]oxepin-3-ones from ortho-O-propargyl-1-one substituted arylaldehydes. |
| Authors of publication | Mangina, N. S. V. M. Rao; Suresh, Surisetti; Sridhar, Balasubramanian; Karunakar, Galla V. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 3526 - 3535 |
| a | 8.1761 ± 0.0005 Å |
| b | 11.9692 ± 0.0007 Å |
| c | 15.1398 ± 0.0009 Å |
| α | 90° |
| β | 96.343 ± 0.001° |
| γ | 90° |
| Cell volume | 1472.53 ± 0.15 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.06 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155014.cif |
| 181800 | 2016-04-05 | cif/ Updating files of 7155014 Original log message: Adding full bibliography for 7155014.cif. |
7155014.cif |
| 178014 | 2016-03-08 | cif/ Adding structures of 7155014 via cif-deposit CGI script. |
7155014.cif |
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Users of the data should acknowledge the original authors of the
structural data.