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Information card for entry 4518921
Preview
| Coordinates | 4518921.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H23 N3 O |
|---|---|
| Calculated formula | C25 H23 N3 O |
| SMILES | O(c1cc2c(n(cc2)CC(=C=C(c2ccccc2)CCCCC#N)C#N)cc1)C |
| Title of publication | Copper-Catalyzed Syntheses of Multiple Functionalizatized Allenes via Three-Component Reaction of Enynes |
| Authors of publication | Song, Yulong; Fu, Chunling; Ma, Shengming |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Pages of publication | 10007 - 10013 |
| a | 9.436 ± 0.004 Å |
| b | 9.724 ± 0.003 Å |
| c | 22.389 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2054.3 ± 1.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 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 | 0.0308 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267765 (current) | 2021-07-28 | cif/ Adding structures of 4518921 via cif-deposit CGI script. |
4518921.cif |
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Users of the data should acknowledge the original authors of the
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