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Information card for entry 4128097
Preview
| Coordinates | 4128097.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28.5 H39 Cl N O2 |
|---|---|
| Calculated formula | C28.5 H39 Cl N O2 |
| Title of publication | Total Synthesis of Paspaline A and Emindole PB Enabled by Computational Augmentation of a Transform-Guided Retrosynthetic Strategy. |
| Authors of publication | Kim, Daria E.; Zweig, Joshua E.; Newhouse, Timothy R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 4 |
| Pages of publication | 1479 - 1483 |
| a | 11.4162 ± 0.0003 Å |
| b | 13.3892 ± 0.0004 Å |
| c | 18.7283 ± 0.0005 Å |
| α | 75.681 ± 0.002° |
| β | 81.697 ± 0.002° |
| γ | 89.964 ± 0.002° |
| Cell volume | 2742.85 ± 0.13 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0582 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.1574 |
| Weighted residual factors for all reflections included in the refinement | 0.1592 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 221228 (current) | 2019-11-03 | cif/ Adding structures of 4128097 via cif-deposit CGI script. |
4128097.cif |
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Users of the data should acknowledge the original authors of the
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