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Information card for entry 4036507
Preview
| Coordinates | 4036507.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1'-Biphenyl-2,2'-diamine acetamide |
|---|---|
| Formula | C16 H16 N2 O2 |
| Calculated formula | C16 H16 N2 O2 |
| SMILES | c1(c(cccc1)c1c(cccc1)NC(=O)C)NC(=O)C |
| Title of publication | Computational and DNMR Analysis of the Conformational Isomers and Stereodynamics of Secondary 2,2'-Bisanilides. |
| Authors of publication | Mazzanti, Andrea; Chiarucci, Michel; Prati, Luca; Bentley, Keith W.; Wolf, Christian |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 1 |
| Pages of publication | 89 - 99 |
| a | 9.7641 ± 0.0004 Å |
| b | 8.7428 ± 0.0003 Å |
| c | 17.2364 ± 0.0007 Å |
| α | 90° |
| β | 101.718 ± 0.002° |
| γ | 90° |
| Cell volume | 1440.73 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0894 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for significantly intense reflections | 0.2292 |
| Weighted residual factors for all reflections included in the refinement | 0.2399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036507.cif |
| 276330 | 2022-06-28 | cif/4/03/65/ Corrected the value of the '_chemical_name_systematic' data item and removed the '_chemical_name_common' data item that had an uninformative value from entries 4036506-4036509. |
4036507.cif |
| 234789 | 2019-11-23 | cif/ Adding structures of 4036507 via cif-deposit CGI script. |
4036507.cif |
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Users of the data should acknowledge the original authors of the
structural data.