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Information card for entry 4110936
Preview
| Coordinates | 4110936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-(2-tert-Butylphenyl)-N-(4-nitrophenyl)propanamide |
|---|---|
| Formula | C19 H22 N2 O3 |
| Calculated formula | C19 H22 N2 O3 |
| SMILES | C(=O)(CC)N(c1ccc(cc1)N(=O)=O)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 | 8.427 ± 0.0004 Å |
| b | 12.16 ± 0.0005 Å |
| c | 16.837 ± 0.0007 Å |
| α | 95.477 ± 0.002° |
| β | 91.773 ± 0.002° |
| γ | 94.758 ± 0.003° |
| Cell volume | 1710.22 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
4110936.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4110936.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110936.cif |
| 59964 | 2012-06-14 | cif/ Adding structures of 4110936 via cif-deposit CGI script. |
4110936.cif |
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Users of the data should acknowledge the original authors of the
structural data.