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Information card for entry 7229228
Preview
| Coordinates | 7229228.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H15 Br2 N O2 |
|---|---|
| Calculated formula | C25 H15 Br2 N O2 |
| 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 | 9.2108 ± 0.0006 Å |
| b | 11.4244 ± 0.0006 Å |
| c | 11.4731 ± 0.0007 Å |
| α | 68.214 ± 0.002° |
| β | 87.658 ± 0.002° |
| γ | 69.9597 ± 0.0019° |
| Cell volume | 1048.01 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0663 |
| Weighted residual factors for significantly intense reflections | 0.1603 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7229228.cif |
| 201198 | 2017-09-23 | cif/ Adding structures of 7229228, 7229229, 7229230 via cif-deposit CGI script. |
7229228.cif |
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Users of the data should acknowledge the original authors of the
structural data.