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Information card for entry 4516700
Preview
| Coordinates | 4516700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H27 N O |
|---|---|
| Calculated formula | C38 H27 N O |
| SMILES | n1c2c(C3=C(C(=C(C3(O)c3ccccc3)c3ccccc3)c3ccccc3)c3ccccc3)cccc2ccc1 |
| Title of publication | Synthesis of Cyclopentadienols by Rhodium-Catalyzed C‒H Activation of 8-Formylquinolines and [2+2+1] Carbocyclization with Alkynes |
| Authors of publication | Li, Xingwei; Yang, Xifa; Qi, Zisong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 6372 |
| a | 11.23 ± 0.003 Å |
| b | 12.753 ± 0.003 Å |
| c | 20.255 ± 0.004 Å |
| α | 85.686 ± 0.005° |
| β | 80.147 ± 0.006° |
| γ | 74.114 ± 0.006° |
| Cell volume | 2747.7 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1525 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.1715 |
| Weighted residual factors for all reflections included in the refinement | 0.2169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239469 (current) | 2019-11-24 | cif/ Adding structures of 4516700 via cif-deposit CGI script. |
4516700.cif |
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Users of the data should acknowledge the original authors of the
structural data.