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Information card for entry 7221937
Preview
| Coordinates | 7221937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (S)-ethyl 2-(4-chlorophenyl)-1,3-dioxo-1,2,3,7,12,12a-hexahydroimidazo[1',5':1,7]azepino[4,5-b]indole-6-carboxylate |
|---|---|
| Chemical name | PD-N4-17 |
| Formula | C23 H16 Cl N3 O4 |
| Calculated formula | C23 H16 Cl N3 O4 |
| SMILES | Clc1ccc(N2C(=O)N3C=C(C(=O)OCC)c4[nH]c5c(c4CC3C2=O)cccc5)cc1 |
| 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 | 6.654 ± 0.0003 Å |
| b | 12.6487 ± 0.0007 Å |
| c | 23.3926 ± 0.0013 Å |
| α | 90° |
| β | 97.152 ± 0.003° |
| γ | 90° |
| Cell volume | 1953.51 ± 0.18 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 | 0.1359 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.2415 |
| Weighted residual factors for all reflections included in the refinement | 0.2862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7221937.cif |
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Users of the data should acknowledge the original authors of the
structural data.