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Information card for entry 1546559
Preview
| Coordinates | 1546559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 O2 |
|---|---|
| Calculated formula | C12 H18 O2 |
| SMILES | OC1=C(C)C(=O)CC2(C1)CCCCC2 |
| 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 | 20.1291 ± 0.0004 Å |
| b | 36.079 ± 0.003 Å |
| c | 5.9649 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4331.9 ± 0.4 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200763 (current) | 2017-09-12 | cif/ Updating files of 1546559 Original log message: Adding full bibliography for 1546559.cif. |
1546559.cif |
| 198864 | 2017-07-21 | cif/ Adding structures of 1546559 via cif-deposit CGI script. |
1546559.cif |
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Users of the data should acknowledge the original authors of the
structural data.