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Information card for entry 1554840
Preview
| Coordinates | 1554840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H20 O4 |
|---|---|
| Calculated formula | C12 H20 O4 |
| SMILES | O=C1OCCC(=C)[C@H](O)CCC[C@H](O)[C@H]1C |
| Title of publication | Exo-selective reductive macrocyclization of ynals. |
| Authors of publication | Wang, Hengbin; Negretti, Solymar; Knauff, Allison R.; Montgomery, John |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1493 - 1496 |
| a | 13.594 ± 0.0003 Å |
| b | 13.594 ± 0.0003 Å |
| c | 5.7493 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 920.11 ± 0.07 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0269 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238148 (current) | 2019-11-24 | cif/ Adding structures of 1554840 via cif-deposit CGI script. |
1554840.cif |
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