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Information card for entry 1554262
Preview
| Coordinates | 1554262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-Bromo-6-ethoxy-9-methyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-triene |
|---|---|
| Formula | C13 H15 Br O3 |
| Calculated formula | C13 H15 Br O3 |
| SMILES | C[C@@]12C[C@@H](CO1)c1c(c(cc(c1)Br)OCC)O2.C[C@]12C[C@H](CO1)c1c(c(cc(c1)Br)OCC)O2 |
| Title of publication | Domino construction of a bullataketal core via double bond cleavage in activated dihydrofurans |
| Authors of publication | Ivanov, Konstantin L.; Vatsouro, Ivan M.; Bezzubov, Stanislav I.; Melnikov, Mikhail Ya.; Budynina, Ekaterina M. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 1655 |
| a | 9.9233 ± 0.0007 Å |
| b | 15.1382 ± 0.001 Å |
| c | 8.9089 ± 0.0006 Å |
| α | 90° |
| β | 105.815 ± 0.001° |
| γ | 90° |
| Cell volume | 1287.64 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0596 |
| Weighted residual factors for all reflections included in the refinement | 0.0618 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554262.cif |
| 237075 | 2019-11-24 | cif/ Adding structures of 1554259, 1554260, 1554261, 1554262, 1554263, 1554264, 1554265, 1554266 via cif-deposit CGI script. |
1554262.cif |
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Users of the data should acknowledge the original authors of the
structural data.