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Information card for entry 1545176
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| Coordinates | 1545176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2R,3S,3aR,7aS)-5-Oxo-2-pentylhexahydro-4H-furo[2,3-b]pyran-3-carbaldehyde |
|---|---|
| Formula | C13 H20 O4 |
| Calculated formula | C13 H20 O4 |
| SMILES | O=C1C[C@@H]2[C@@H]([C@H](O[C@@H]2OC1)CCCCC)C=O |
| 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 | 5.5604 ± 0.0001 Å |
| b | 6.6895 ± 0.0001 Å |
| c | 33.0826 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1230.55 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196340 (current) | 2017-05-06 | cif/ Updating files of 1545175, 1545176, 1545177 Original log message: Adding full bibliography for 1545175--1545177.cif. |
1545176.cif |
| 195006 | 2017-04-05 | cif/ Updating files of 1545175, 1545176, 1545177 Original log message: Adding full bibliography for 1545175--1545177.cif. |
1545176.cif |
| 191144 | 2017-01-31 | cif/ Adding structures of 1545175, 1545176, 1545177 via cif-deposit CGI script. |
1545176.cif |
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