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Information card for entry 7221936
Preview
| Coordinates | 7221936.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (S)-ethyl 1-oxo-2-phenethyl-3-thioxo-1,2,3,7,12,12a-hexahydroimidazo[1',5':1,7]azepino[4,5-b]indole-6-carboxylate |
|---|---|
| Formula | C25 H23 N3 O3 S |
| Calculated formula | C25 H23 N3 O3 S |
| SMILES | C1(=S)N2C=C(c3c(c4c(cccc4)[nH]3)CC2C(=O)N1CCc1ccccc1)C(=O)OCC |
| Title of publication | Design, synthesis and diversification of natural product-inspired hydantoin-fused tetrahydroazepino indoles |
| Authors of publication | Barve, Indrajeet J.; Dalvi, Prashant B.; Thikekar, Tushar Ulhas; Chanda, Kaushik; Liu, Yu-Li; Fang, Chiu-Ping; Liu, Chia-Chen; Sun, Chung-Ming |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 89 |
| Pages of publication | 73169 |
| a | 12.6842 ± 0.0005 Å |
| b | 20.3035 ± 0.0008 Å |
| c | 8.2806 ± 0.0003 Å |
| α | 90° |
| β | 99.772 ± 0.002° |
| γ | 90° |
| Cell volume | 2101.59 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.055 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153788 (current) | 2015-08-29 | cif/ Adding structures of 7221936, 7221937, 7221938 via cif-deposit CGI script. |
7221936.cif |
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Users of the data should acknowledge the original authors of the
structural data.