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Information card for entry 1545885
Preview
| Coordinates | 1545885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H22 O2 |
|---|---|
| Calculated formula | C16 H22 O2 |
| SMILES | O=C1[C@]2([C@@](CCC1)(CC(=O)CC2)C=C)CCC=C |
| Title of publication | Asymmetric Synthesis of Carbocyclic Propellanes. |
| Authors of publication | Schneider, Lisa M.; Schmiedel, Volker M.; Pecchioli, Tommaso; Lentz, Dieter; Merten, Christian; Christmann, Mathias |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| a | 8.0035 ± 0.0007 Å |
| b | 9.1507 ± 0.0008 Å |
| c | 9.4828 ± 0.0008 Å |
| α | 90° |
| β | 98.897 ± 0.003° |
| γ | 90° |
| Cell volume | 686.14 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195824 (current) | 2017-04-28 | cif/ Adding structures of 1545885 via cif-deposit CGI script. |
1545885.cif |
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