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Information card for entry 4514062
Preview
| Coordinates | 4514062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N O2 |
|---|---|
| Calculated formula | C18 H17 N O2 |
| SMILES | c1cc(ccc1)C(=O)CC1(C)c2cc(ccc2C(=O)N1)C |
| Title of publication | Ruthenium-Catalyzed Redox-Neutral [4 + 1] Annulation of Benzamides and Propargyl Alcohols via C–H Bond Activation |
| Authors of publication | Wu, Xiaowei; Wang, Bao; Zhou, Shengbin; Zhou, Yu; Liu, Hong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 2494 |
| a | 7.3719 ± 0.0003 Å |
| b | 8.0356 ± 0.0003 Å |
| c | 12.4786 ± 0.0005 Å |
| α | 82.255 ± 0.002° |
| β | 78.93 ± 0.002° |
| γ | 86.099 ± 0.002° |
| Cell volume | 718.16 ± 0.05 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514062.cif |
| 196108 | 2017-05-05 | cif/ Updating files of 4514062 Original log message: Adding full bibliography for 4514062.cif. |
4514062.cif |
| 194092 | 2017-03-09 | cif/ Adding structures of 4514062 via cif-deposit CGI script. |
4514062.cif |
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Users of the data should acknowledge the original authors of the
structural data.