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Information card for entry 7229230
Preview
| Coordinates | 7229230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 N O4 |
|---|---|
| Calculated formula | C21 H13 N O4 |
| SMILES | o1c2ccccc2c2C=C(CC(=Nc2c1=O)c1occc1)c1occc1 |
| 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 | 7.7587 ± 0.0004 Å |
| b | 9.5337 ± 0.0005 Å |
| c | 11.8411 ± 0.0005 Å |
| α | 69.6858 ± 0.0015° |
| β | 82.1641 ± 0.0016° |
| γ | 76.8271 ± 0.0016° |
| Cell volume | 798.21 ± 0.07 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
7229230.cif |
| 201198 | 2017-09-23 | cif/ Adding structures of 7229228, 7229229, 7229230 via cif-deposit CGI script. |
7229230.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.