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Information card for entry 1547121
Preview
| Coordinates | 1547121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H12 O3 |
|---|---|
| Calculated formula | C9 H12 O3 |
| SMILES | o1c(=O)c(c(O)c(c1CC)C)C |
| Title of publication | Aluminum Chloride-Mediated Dieckmann Cyclization for the Synthesis of Cyclic 2-Alkyl-1,3-alkanediones: One-Step Synthesis of the Chiloglottones. |
| Authors of publication | Armaly, Ahlam M.; Bar, Sukanta; Schindler, Corinna S. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 15 |
| Pages of publication | 3958 - 3961 |
| a | 7.882 ± 0.0002 Å |
| b | 9.3288 ± 0.0002 Å |
| c | 11.9801 ± 0.0008 Å |
| α | 90° |
| β | 105.794 ± 0.007° |
| γ | 90° |
| Cell volume | 847.64 ± 0.07 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0425 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547121.cif |
| 200639 | 2017-09-12 | cif/ Adding structures of 1547121 via cif-deposit CGI script. |
1547121.cif |
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Users of the data should acknowledge the original authors of the
structural data.