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Information card for entry 4110937
Preview
| Coordinates | 4110937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-(2-tert-Butylphenyl)-N-phenylpropanamide |
|---|---|
| Formula | C19 H23 N O |
| Calculated formula | C19 H23 N O |
| SMILES | C(=O)(CC)N(c1ccccc1)c1ccccc1C(C)(C)C |
| Title of publication | Highly Enantioselective Synthesis of Atropisomeric Anilide Derivatives through Catalytic Asymmetric N-Arylation: Conformational Analysis and Application to Asymmetric Enolate Chemistry |
| Authors of publication | Osamu Kitagawa; Masatoshi Yoshikawa; Hajime Tanabe; Tomofumi Morita; Masashi Takahashi; Yasuo Dobashi; Takeo Taguchi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 12923 - 12931 |
| a | 7.149 ± 0.0003 Å |
| b | 16.931 ± 0.0012 Å |
| c | 13.2 ± 0.0009 Å |
| α | 90° |
| β | 98.887 ± 0.004° |
| γ | 90° |
| Cell volume | 1578.54 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110937.cif |
| 178880 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09. |
4110937.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110937.cif |
| 59966 | 2012-06-14 | cif/ Adding structures of 4110937 via cif-deposit CGI script. |
4110937.cif |
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Users of the data should acknowledge the original authors of the
structural data.