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Information card for entry 1542374
Preview
| Coordinates | 1542374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H14 Br N3 |
|---|---|
| Calculated formula | C23 H14 Br N3 |
| SMILES | Brc1ccc2c(c1)cc1C3(c4ccc(cc4)C#N)CN3c3ccccc3n21 |
| Title of publication | Skeletally Diverse Synthesis of Indole-Fused Diazocine and Diazepine Frameworks by One-Pot, Two-Component Cascade Reaction. |
| Authors of publication | Thikekar, Tushar Ulhas; Selvaraju, Manikandan; Sun, Chung-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 316 - 319 |
| a | 13.9894 ± 0.0018 Å |
| b | 9.1257 ± 0.0012 Å |
| c | 15.099 ± 0.002 Å |
| α | 90° |
| β | 108.295 ± 0.003° |
| γ | 90° |
| Cell volume | 1830.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0948 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542374.cif |
| 175735 | 2016-02-04 | cif/ Adding structures of 1542374 via cif-deposit CGI script. |
1542374.cif |
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Users of the data should acknowledge the original authors of the
structural data.