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Information card for entry 4514419
Preview
| Coordinates | 4514419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 I N O |
|---|---|
| Calculated formula | C12 H10 I N O |
| SMILES | Ic1c(C(O)c2ncccc2)cccc1 |
| Title of publication | Chirality-Economy Catalysis: Asymmetric Transfer Hydrogenation of Ketones by Ru-Catalysts of Minimal Stereogenicity |
| Authors of publication | Chen, Fumin; He, Dongxu; Chen, Li; Chang, Xiaoyong; Wang, David Zhigang; Xu, Chen; Xing, Xiangyou |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 5562 |
| a | 16.093 ± 0.0013 Å |
| b | 9.8036 ± 0.0006 Å |
| c | 6.9586 ± 0.0006 Å |
| α | 90° |
| β | 93.02 ± 0.002° |
| γ | 90° |
| Cell volume | 1096.33 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.0253 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 223179 (current) | 2019-11-04 | cif/ Updating files of 4514419, 4514420 Original log message: Adding full bibliography for 4514419--4514420.cif. |
4514419.cif |
| 215314 | 2019-05-21 | cif/ Adding structures of 4514419 via cif-deposit CGI script. |
4514419.cif |
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Users of the data should acknowledge the original authors of the
structural data.