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Information card for entry 4119395
Preview
| Coordinates | 4119395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 Br3 N O2 |
|---|---|
| Calculated formula | C14 H18 Br3 N O2 |
| SMILES | Brc1c(OC)c(Br)cc(Br)c1C(=O)N(C(C)C)C(C)C |
| Title of publication | Enantioselective Synthesis of Atropisomeric Benzamides through Peptide-Catalyzed Bromination |
| Authors of publication | Kimberly T. Barrett; Scott J. Miller |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 2963 - 2966 |
| a | 7.6495 ± 0.0014 Å |
| b | 9.4852 ± 0.0018 Å |
| c | 24.586 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1783.9 ± 0.6 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4119395.cif |
| 103546 | 2014-03-05 | cif/ Adding structures of 4119395 via cif-deposit CGI script. |
4119395.cif |
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Users of the data should acknowledge the original authors of the
structural data.