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Information card for entry 1545177
Preview
| Coordinates | 1545177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2S,3S,3aS,7aR)-3-(1,3-dioxolan-2-yl)-2-phenyltetrahydro-4H,6H-spiro[furo[2,3-b]pyran-5,2'-[1,3]dioxolane] |
|---|---|
| Formula | C18 H22 O6 |
| Calculated formula | C18 H22 O6 |
| SMILES | O1C2(OCC1)CO[C@@H]1O[C@H](c3ccccc3)[C@@H](C3OCCO3)[C@@H]1C2 |
| Title of publication | Racemic hemiacetals as oxygen-centered pronucleophiles triggering cascade 1,4-addition/Michael reaction through dynamic kinetic resolution under iminium catalysis. Development and mechanistic insights. |
| Authors of publication | Orue, Ane; Uria, Uxue; Roca-López, David; Delso, Ignacio; Reyes, Efraím; Carrillo, Luisa; Merino, Pedro; Vicario, Jose L. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 2904 - 2913 |
| a | 8.9615 ± 0.00009 Å |
| b | 10.02283 ± 0.0001 Å |
| c | 17.71277 ± 0.00019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1590.95 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0626 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278046 (current) | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
1545177.cif |
| 196340 | 2017-05-06 | cif/ Updating files of 1545175, 1545176, 1545177 Original log message: Adding full bibliography for 1545175--1545177.cif. |
1545177.cif |
| 195006 | 2017-04-05 | cif/ Updating files of 1545175, 1545176, 1545177 Original log message: Adding full bibliography for 1545175--1545177.cif. |
1545177.cif |
| 191144 | 2017-01-31 | cif/ Adding structures of 1545175, 1545176, 1545177 via cif-deposit CGI script. |
1545177.cif |
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