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Information card for entry 7229229
Preview
| Coordinates | 7229229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H17 N O2 |
|---|---|
| Calculated formula | C25 H17 N O2 |
| SMILES | o1c2ccccc2c2C=C(CC(=Nc2c1=O)c1ccccc1)c1ccccc1 |
| Title of publication | Pseudo three-component approach to coumarin-annulated azepines: synthesis of coumarin[3,4-b]azepines |
| Authors of publication | Manjappa, Kiran B.; Peng, Yu-Ting; Liou, Teau-Jiuan; Yang, Ding-Yah |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 72 |
| Pages of publication | 45269 |
| a | 9.2739 ± 0.0008 Å |
| b | 10.1856 ± 0.0011 Å |
| c | 11.5874 ± 0.0008 Å |
| α | 97.047 ± 0.007° |
| β | 107.405 ± 0.007° |
| γ | 115.973 ± 0.009° |
| Cell volume | 896.95 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229229.cif |
| 201198 | 2017-09-23 | cif/ Adding structures of 7229228, 7229229, 7229230 via cif-deposit CGI script. |
7229229.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.