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Information card for entry 4130617
Preview
| Coordinates | 4130617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H14 Br N O |
|---|---|
| Calculated formula | C17 H14 Br N O |
| SMILES | Brc1ccc([C@H]2OCCc3c2[nH]c2c3cccc2)cc1 |
| Title of publication | Direct Formation of Oxocarbenium Ions under Weakly Acidic Conditions: Catalytic Enantioselective Oxa-Pictet-Spengler Reactions. |
| Authors of publication | Zhao, Chenfei; Chen, Shawn B.; Seidel, Daniel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 29 |
| Pages of publication | 9053 - 9056 |
| a | 7.8217 ± 0.0007 Å |
| b | 6.0909 ± 0.0005 Å |
| c | 14.503 ± 0.0012 Å |
| α | 90° |
| β | 91.2816 ± 0.0017° |
| γ | 90° |
| Cell volume | 690.77 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.199 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241013 (current) | 2019-11-25 | cif/ Adding structures of 4130617 via cif-deposit CGI script. |
4130617.cif |
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Users of the data should acknowledge the original authors of the
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