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Information card for entry 4037504
Preview
| Coordinates | 4037504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 Br N2 O |
|---|---|
| Calculated formula | C16 H11 Br N2 O |
| SMILES | Brc1cc2c(cc1)N1c3ccccc3C(=O)N(C1=C2)C |
| Title of publication | NIS Mediated Cross-Coupling of C(sp<sup>2</sup>)-H and N-H Bonds: A Transition-Metal-Free Approach toward Indolo[1,2-a]quinazolinones. |
| Authors of publication | Badigenchala, Sindhura; Sekar, Govindasamy |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 14 |
| Pages of publication | 7657 - 7665 |
| a | 8.0414 ± 0.0005 Å |
| b | 10.3635 ± 0.0008 Å |
| c | 15.97 ± 0.0013 Å |
| α | 90° |
| β | 100.769 ± 0.003° |
| γ | 90° |
| Cell volume | 1307.45 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0544 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037504.cif |
| 236259 | 2019-11-24 | cif/ Adding structures of 4037504 via cif-deposit CGI script. |
4037504.cif |
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Users of the data should acknowledge the original authors of the
structural data.