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Information card for entry 7118053
Preview
| Coordinates | 7118053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 O2 |
|---|---|
| Calculated formula | C17 H20 O2 |
| SMILES | c1(cc2c(cccc2)oc1=O)C1CCCCCCC1 |
| Title of publication | Oxidant controlled regioselective mono- and di-functionalization reactions of coumarins. |
| Authors of publication | Banerjee, Arghya; Santra, Sourav Kumar; Khatun, Nilufa; Ali, Wajid; Patel, Bhisma K. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 84 |
| Pages of publication | 15422 - 15425 |
| a | 6.7321 ± 0.0003 Å |
| b | 9.372 ± 0.0004 Å |
| c | 11.4758 ± 0.0005 Å |
| α | 95.498 ± 0.003° |
| β | 99.49 ± 0.003° |
| γ | 104.725 ± 0.003° |
| Cell volume | 683.45 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118053.cif |
| 170155 | 2015-11-07 | cif/ Adding structures of 7118053 via cif-deposit CGI script. |
7118053.cif |
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Users of the data should acknowledge the original authors of the
structural data.