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Information card for entry 1554260
Preview
| Coordinates | 1554260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9-Methyl-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-4-amine |
|---|---|
| Formula | C11 H13 N O2 |
| Calculated formula | C11 H13 N O2 |
| SMILES | Nc1cc2[C@@H]3CO[C@@](Oc2cc1)(C)C3.Nc1cc2[C@H]3CO[C@](Oc2cc1)(C)C3 |
| 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 | 5.565 ± 0.001 Å |
| b | 17.417 ± 0.006 Å |
| c | 19.97 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1935.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554260.cif |
| 237075 | 2019-11-24 | cif/ Adding structures of 1554259, 1554260, 1554261, 1554262, 1554263, 1554264, 1554265, 1554266 via cif-deposit CGI script. |
1554260.cif |
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Users of the data should acknowledge the original authors of the
structural data.