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Information card for entry 4035931
Preview
Coordinates | 4035931.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H28 O8 |
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Calculated formula | C22 H28 O8 |
SMILES | O1[C@@]2(O[C@@H]3[C@H]1[C@@H](O[C@@H]1[C@@H]3O[C@H](CC1)CC(=O)OC)[C@@H]2O)CCOCc1ccccc1 |
Title of publication | Synthesis of a Polycyclic Halichondrin C1-C14 Fragment via Intermolecular Oxy-Michael/ Trans-Ketalization. |
Authors of publication | Kim, Dae-Shik; Fang, Francis G.; Choi, Hyeong-Wook; Fang, Hui |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 8 |
Pages of publication | 4898 - 4903 |
a | 33.1345 ± 0.0005 Å |
b | 5.7877 ± 0.0001 Å |
c | 10.7579 ± 0.0002 Å |
α | 90° |
β | 92.181 ± 0.001° |
γ | 90° |
Cell volume | 2061.58 ± 0.06 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0416 |
Residual factor for significantly intense reflections | 0.0367 |
Weighted residual factors for significantly intense reflections | 0.0909 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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