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Information card for entry 1545948
Preview
| Coordinates | 1545948.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H14 O5 |
|---|---|
| Calculated formula | C12 H14 O5 |
| SMILES | OCC1OC(=O)c2c(C1)c(OC)c(OC)cc2 |
| Title of publication | CuI Mediated One-Pot Cycloacetalization/Ketalization of o-Carbonyl Allylbenzenes: Synthesis of Benzobicyclo[3.2.1]octane Core. |
| Authors of publication | Chan, Chieh-Kai; Tsai, Yu-Lin; Chang, Meng-Yang |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1870 - 1873 |
| a | 14.5321 ± 0.0014 Å |
| b | 4.2646 ± 0.0005 Å |
| c | 17.6646 ± 0.0019 Å |
| α | 90° |
| β | 96.996 ± 0.005° |
| γ | 90° |
| Cell volume | 1086.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1589 |
| Weighted residual factors for all reflections included in the refinement | 0.1879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1545948.cif |
| 196081 | 2017-05-05 | cif/ Adding structures of 1545948 via cif-deposit CGI script. |
1545948.cif |
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Users of the data should acknowledge the original authors of the
structural data.