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Information card for entry 1545886
Preview
| Coordinates | 1545886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H19 Br O3 |
|---|---|
| Calculated formula | C19 H19 Br O3 |
| SMILES | [C@]123CC[C@H](C[C@]1(CCC2=O)C=CC3)OC(=O)c1ccc(cc1)Br |
| 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 | 7.3483 ± 0.0004 Å |
| b | 12.121 ± 0.0007 Å |
| c | 18.3918 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1638.13 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0538 |
| Weighted residual factors for all reflections included in the refinement | 0.0553 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195825 (current) | 2017-04-28 | cif/ Adding structures of 1545886 via cif-deposit CGI script. |
1545886.cif |
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