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Information card for entry 1554259
Preview
| Coordinates | 1554259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | {2-[3-Ethoxy-2-(methoxymethoxy)phenyl]cyclopropane-1,1-diyl}bis(phenylmethanone) |
|---|---|
| Formula | C27 H26 O5 |
| Calculated formula | C27 H26 O5 |
| SMILES | O=C(C1(CC1c1cccc(OCC)c1OCOC)C(=O)c1ccccc1)c1ccccc1 |
| 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 | 9.56 ± 0.001 Å |
| b | 10.76 ± 0.003 Å |
| c | 11.542 ± 0.003 Å |
| α | 89.84 ± 0.03° |
| β | 78.84 ± 0.02° |
| γ | 80.4 ± 0.02° |
| Cell volume | 1148 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1554259.cif |
| 237075 | 2019-11-24 | cif/ Adding structures of 1554259, 1554260, 1554261, 1554262, 1554263, 1554264, 1554265, 1554266 via cif-deposit CGI script. |
1554259.cif |
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.
Users of the data should acknowledge the original authors of the
structural data.