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Information card for entry 4036506
Preview
| Coordinates | 4036506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N,N'-([1,1'-biphenyl]-2,2'-diyl)-bis(N-methylacetamide) |
|---|---|
| Formula | C18 H20 N2 O2 |
| Calculated formula | C18 H20 N2 O2 |
| SMILES | c1(c(cccc1)N(C(=O)C)C)c1c(cccc1)N(C(=O)C)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 | 6.7926 ± 0.0005 Å |
| b | 14.0221 ± 0.0009 Å |
| c | 16.7829 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1598.51 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| 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. |
4036506.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. |
4036506.cif |
| 234788 | 2019-11-23 | cif/ Adding structures of 4036506 via cif-deposit CGI script. |
4036506.cif |
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Users of the data should acknowledge the original authors of the
structural data.