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Information card for entry 1554265
Preview
| Coordinates | 1554265.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | {4-[3-Ethoxy-2-(methoxymethoxy)phenyl]-2-phenyl-4,5-dihydrofuran-3-yl}(phenyl)methanone |
|---|---|
| Formula | C27 H26 O5 |
| Calculated formula | C27 H26 O5 |
| SMILES | O=C(C1=C(OCC1c1c(OCOC)c(OCC)ccc1)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 | 7.1922 ± 0.0006 Å |
| b | 9.9323 ± 0.0008 Å |
| c | 16.0391 ± 0.0013 Å |
| α | 78.066 ± 0.001° |
| β | 84.732 ± 0.001° |
| γ | 86.302 ± 0.001° |
| Cell volume | 1115.04 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| 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. |
1554265.cif |
| 237075 | 2019-11-24 | cif/ Adding structures of 1554259, 1554260, 1554261, 1554262, 1554263, 1554264, 1554265, 1554266 via cif-deposit CGI script. |
1554265.cif |
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Users of the data should acknowledge the original authors of the
structural data.