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Information card for entry 1554399
Preview
| Coordinates | 1554399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7,8,10,11,12-Pentamethoxy-1,2,5,13b-tetrahydrodibenzo[c,e]pyrrolo[1,2-a]azepin-3-one |
|---|---|
| Formula | C22 H25 N O6 |
| Calculated formula | C22 H25 N O6 |
| SMILES | C1CC(=O)N2Cc3cc(c(cc3c3c(c(c(cc3C12)OC)OC)OC)OC)OC |
| Title of publication | Convenient approach to polyoxygenated dibenzo[c,e]pyrrolo[1,2-a]azepines from donor–acceptor cyclopropanes |
| Authors of publication | Boichenko, Maksim A.; Ivanova, Olga A.; Andreev, Ivan A.; Chagarovskiy, Alexey O.; Levina, Irina I.; Rybakov, Victor B.; Skvortsov, Dmitriy A.; Trushkov, Igor V. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 19 |
| Pages of publication | 2829 |
| a | 15.7969 ± 0.0003 Å |
| b | 8.7827 ± 0.0002 Å |
| c | 14.6012 ± 0.0004 Å |
| α | 90° |
| β | 103.801 ± 0.002° |
| γ | 90° |
| Cell volume | 1967.28 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1116 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 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. |
1554399.cif |
| 237191 | 2019-11-24 | cif/ Adding structures of 1554397, 1554398, 1554399 via cif-deposit CGI script. |
1554399.cif |
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Users of the data should acknowledge the original authors of the
structural data.