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Information card for entry 4124727
Preview
| Coordinates | 4124727.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-3,10-dichloro-6-(2-methoxyphenyl)-6H-benzo[5,6][1,3]oxazino[3,4-a]indole |
|---|---|
| Formula | C22 H15 Cl2 N O2 |
| Calculated formula | C22 H15 Cl2 N O2 |
| SMILES | Clc1ccc2c(c1)O[C@H](n1c3ccc(Cl)cc3cc21)c1c(cccc1)OC |
| Title of publication | Enantioselective Synthesis of Hemiaminals via Pd-Catalyzed C-N Coupling with Chiral Bisphosphine Mono-oxides. |
| Authors of publication | Li, Hongming; Belyk, Kevin M.; Yin, Jingjun; Chen, Qinghao; Hyde, Alan; Ji, Yining; Oliver, Steven; Tudge, Matthew T.; Campeau, Louis-Charles; Campos, Kevin R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 43 |
| Pages of publication | 13728 - 13731 |
| a | 11.5618 ± 0.0005 Å |
| b | 5.8 ± 0.0002 Å |
| c | 13.3062 ± 0.0005 Å |
| α | 90° |
| β | 105.725 ± 0.001° |
| γ | 90° |
| Cell volume | 858.9 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.023 |
| Residual factor for significantly intense reflections | 0.0224 |
| Weighted residual factors for significantly intense reflections | 0.0561 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124727.cif |
| 170072 | 2015-11-06 | cif/ Updating files of 4124726, 4124727 Original log message: Adding full bibliography for 4124726--4124727.cif. |
4124727.cif |
| 169686 | 2015-10-23 | cif/ Adding structures of 4124727 via cif-deposit CGI script. |
4124727.cif |
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