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Information card for entry 4037829
Preview
| Coordinates | 4037829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 Cl2 N2 O2 |
|---|---|
| Calculated formula | C31 H26 Cl2 N2 O2 |
| SMILES | ClCCl.O=C(N(c1ccc(cc1)C#Cc1ccc(cc1)C(=O)N(c1ccccc1)C)C)c1ccccc1 |
| Title of publication | Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone. |
| Authors of publication | Urushibara, Ko; Yamada, Tatsunori; Yokoyama, Akihiro; Mori, Hirotoshi; Masu, Hyuma; Azumaya, Isao; Kagechika, Hiroyuki; Yokozawa, Tsutomu; Tanatani, Aya |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 7.6568 ± 0.0017 Å |
| b | 15.768 ± 0.003 Å |
| c | 22.082 ± 0.005 Å |
| α | 90° |
| β | 96.89 ± 0.004° |
| γ | 90° |
| Cell volume | 2646.8 ± 1 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1725 |
| Residual factor for significantly intense reflections | 0.0775 |
| Weighted residual factors for significantly intense reflections | 0.1851 |
| Weighted residual factors for all reflections included in the refinement | 0.2316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246985 (current) | 2020-01-18 | cif/ Adding structures of 4037829 via cif-deposit CGI script. |
4037829.cif |
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Users of the data should acknowledge the original authors of the
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