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Information card for entry 4121004
Preview
| Coordinates | 4121004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H19 N O2 |
|---|---|
| Calculated formula | C27 H19 N O2 |
| SMILES | O1c2cc(c3c(c4nccc5c4cccc5)c4c(cc3)cccc4)ccc2OCC1 |
| Title of publication | Dynamic Kinetic Cross-Coupling Strategy for the Asymmetric Synthesis of Axially Chiral Heterobiaryls |
| Authors of publication | Abel Ros; Beatriz Estepa; Pedro Ramírez-López; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 15730 - 15733 |
| a | 9.4525 ± 0.0003 Å |
| b | 9.9174 ± 0.0003 Å |
| c | 11.0529 ± 0.0003 Å |
| α | 76.636 ± 0.002° |
| β | 74.816 ± 0.001° |
| γ | 82.599 ± 0.001° |
| Cell volume | 970.32 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4121004.cif |
| 179012 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10. |
4121004.cif |
| 107178 | 2014-03-18 | cif/ Adding structures of 4121004 via cif-deposit CGI script. |
4121004.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.