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Information card for entry 1555320
Preview
| Coordinates | 1555320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N |
|---|---|
| Calculated formula | C21 H17 N |
| SMILES | n1cccc2[C@H]3c4ccccc4[C@@H](c12)Cc1ccccc1C3.n1cccc2[C@@H]3c4ccccc4[C@H](c12)Cc1ccccc1C3 |
| Title of publication | A Molecular Seesaw Balance: Evaluation of Solvent and Counteranion Effects on Pyridinium-π Interactions. |
| Authors of publication | Yamada, Shinji; Yamamoto, Natsuo; Takamori, Eri |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4862 - 4865 |
| a | 20.9818 ± 0.0003 Å |
| b | 8.85852 ± 0.0001 Å |
| c | 8.04013 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1494.4 ± 0.03 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555320.cif |
| 238475 | 2019-11-24 | cif/ Adding structures of 1555320 via cif-deposit CGI script. |
1555320.cif |
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Users of the data should acknowledge the original authors of the
structural data.