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Information card for entry 1554486
Preview
| Coordinates | 1554486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H8 N3 O |
|---|---|
| Calculated formula | C14 H8 N3 O |
| SMILES | c12ccccc1NC(=O)n1c2nc2ccccc12 |
| Title of publication | Direct construction of benzimidazo[l,2-c]quinazolin-6-ones via metal-free oxidative C‒C bond cleavage |
| Authors of publication | Li, Ping-Gui; Yan, Cheng; Zhu, Shuai; Liu, Shu-Hui; Zou, Liang-Hua |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 23 |
| Pages of publication | 3464 |
| a | 5.7918 ± 0.0006 Å |
| b | 13.738 ± 0.0014 Å |
| c | 13.4519 ± 0.0013 Å |
| α | 90° |
| β | 101.436 ± 0.004° |
| γ | 90° |
| Cell volume | 1049.09 ± 0.18 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 | 0.0831 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237273 (current) | 2019-11-24 | cif/ Adding structures of 1554486 via cif-deposit CGI script. |
1554486.cif |
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