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Information card for entry 4035561
Preview
| Coordinates | 4035561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 Cl2 N O2 |
|---|---|
| Calculated formula | C16 H11 Cl2 N O2 |
| SMILES | Clc1ccc([C@@H]2[C@]3(c4ccccc4N(C)C3=O)O2)c(Cl)c1.Clc1ccc([C@H]2[C@@]3(c4ccccc4N(C)C3=O)O2)c(Cl)c1 |
| Title of publication | Chemoselective P(NMe<sub>2</sub>)<sub>3</sub>-Mediated Reductive Epoxidation between Two Different Carbonyl Electrophiles: Synthesis of Highly Functionalized Unsymmetrical Epoxides. |
| Authors of publication | Zhou, Rong; Zhang, Honghui; Liu, Jialin; Liu, Rongfang; Gao, Wen-Chao; Qiao, Yan; Li, Ruifeng |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8272 - 8280 |
| a | 11.445 ± 0.013 Å |
| b | 8.726 ± 0.009 Å |
| c | 14.519 ± 0.016 Å |
| α | 90° |
| β | 102.75 ± 0.05° |
| γ | 90° |
| Cell volume | 1414 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035561.cif |
| 227009 | 2019-11-11 | cif/ Adding structures of 4035561 via cif-deposit CGI script. |
4035561.cif |
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Users of the data should acknowledge the original authors of the
structural data.