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Information card for entry 4037425
Preview
| Coordinates | 4037425.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H17 N O |
|---|---|
| Calculated formula | C21 H17 N O |
| SMILES | O=n1cccc2c1[C@H]1c3ccccc3[C@@H]2Cc2ccccc2C1.O=n1cccc2c1[C@@H]1c3ccccc3[C@H]2Cc2ccccc2C1 |
| Title of publication | Synthesis of Molecular Seesaw Balances and the Evaluation of Pyridinium-π Interactions. |
| Authors of publication | Yamada, Shinji; Yamamoto, Natsuo; Takamori, Eri |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 23 |
| Pages of publication | 11819 - 11830 |
| a | 7.08828 ± 0.00014 Å |
| b | 8.6929 ± 0.0002 Å |
| c | 12.9545 ± 0.0003 Å |
| α | 80.9586 ± 0.0014° |
| β | 77.796 ± 0.0015° |
| γ | 69.4027 ± 0.0013° |
| Cell volume | 727.32 ± 0.03 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.082 |
| Residual factor for significantly intense reflections | 0.0647 |
| Weighted residual factors for significantly intense reflections | 0.1952 |
| Weighted residual factors for all reflections included in the refinement | 0.2123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4037425.cif |
| 236119 | 2019-11-24 | cif/ Adding structures of 4037421, 4037422, 4037423, 4037424, 4037425, 4037426 via cif-deposit CGI script. |
4037425.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.