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Information card for entry 7225233
Preview
| Coordinates | 7225233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H28 N2 O |
|---|---|
| Calculated formula | C36 H28 N2 O |
| SMILES | O=C(c1c(cn(c1c1ccccc1)c1nc(cc(c1C)c1ccccc1)c1ccccc1)C)c1ccccc1 |
| Title of publication | Base-Mediated Regiospecific Cascade Synthesis of N-(2-Pyridyl)pyrroles from N-Propargylic β-Enaminones |
| Authors of publication | Shen, Jinhai; Yang, Xifa; Wang, Fuyuan; Wang, Yue; Cheng, Guolin; Cui, Xiuling |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 9.4141 ± 0.0009 Å |
| b | 11.6808 ± 0.0012 Å |
| c | 14.226 ± 0.0011 Å |
| α | 104.808 ± 0.008° |
| β | 91.834 ± 0.007° |
| γ | 113.724 ± 0.009° |
| Cell volume | 1368.4 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1545 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182931 (current) | 2016-05-13 | cif/ Adding structures of 7225233, 7225234 via cif-deposit CGI script. |
7225233.cif |
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Users of the data should acknowledge the original authors of the
structural data.