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Information card for entry 1557677
Preview
| Coordinates | 1557677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | LM1RN5-137 |
|---|---|
| Formula | C12 H18 O |
| Calculated formula | C12 H18 O |
| SMILES | O[C@@H]1C=C2C(CC=C[C@@H]2CC1)(C)C.O[C@H]1C=C2C(CC=C[C@H]2CC1)(C)C |
| Title of publication | Skeletal diversity in Pt- and Au-catalyzed annulations of allenedienes: dissecting unconventional mechanistic pathways |
| Authors of publication | Nelson, Ronald; Calvelo, Martín; García-Fandiño, Rebeca; Lledós, Agustí; Ujaque, Gregori; Mascareñas, José L.; López, Fernando |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 16 |
| Pages of publication | 4209 - 4220 |
| a | 22.3413 ± 0.0004 Å |
| b | 22.3413 ± 0.0004 Å |
| c | 8.6532 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4319.1 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257334 (current) | 2020-10-06 | cif/ Updating files of 1557674, 1557675, 1557676, 1557677, 1557678 Original log message: Adding full bibliography for 1557674--1557678.cif. |
1557677.cif |
| 251592 | 2020-05-05 | cif/ Updating files of 1557674, 1557675, 1557676, 1557677, 1557678 Original log message: Adding full bibliography for 1557674--1557678.cif. |
1557677.cif |
| 249811 | 2020-03-28 | cif/ Adding structures of 1557674, 1557675, 1557676, 1557677, 1557678 via cif-deposit CGI script. |
1557677.cif |
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Users of the data should acknowledge the original authors of the
structural data.