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Information card for entry 1545223
Preview
| Coordinates | 1545223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H30 N2 O2 S |
|---|---|
| Calculated formula | C32 H30 N2 O2 S |
| SMILES | S(=O)(=O)(n1c2c(nc(c(c2c2ccccc2)CCC)C#CCCC)c2c1cccc2)c1ccc(cc1)C |
| Title of publication | Synthesis of δ- and α-Carbolines via Nickel-Catalyzed [2 + 2 + 2] Cycloaddition of Functionalized Alkyne-Nitriles with Alkynes. |
| Authors of publication | Wang, Gaonan; You, Xu; Gan, Yi; Liu, Yuanhong |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 1 |
| Pages of publication | 110 - 113 |
| a | 9.8491 ± 0.0012 Å |
| b | 12.1471 ± 0.0014 Å |
| c | 23.294 ± 0.003 Å |
| α | 90° |
| β | 97.907 ± 0.003° |
| γ | 90° |
| Cell volume | 2760.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.176 |
| Weighted residual factors for all reflections included in the refinement | 0.1957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191315 (current) | 2017-02-04 | cif/ Adding structures of 1545223 via cif-deposit CGI script. |
1545223.cif |
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Users of the data should acknowledge the original authors of the
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