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Information card for entry 4515840
Preview
| Coordinates | 4515840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H22 N2 O3 |
|---|---|
| Calculated formula | C30 H22 N2 O3 |
| SMILES | O(C)c1ccc(Cn2nc3c4c(c(oc(=O)c4ccc3c2)c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Regioselective Synthesis of Pyranone-Fused Indazoles via Reductive Cyclization and Alkyne Insertion. |
| Authors of publication | Wu, Tz-Yi; Dhole, Sandip; Selvaraju, Manikandan; Sun, Chung-Ming |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 3 |
| Pages of publication | 156 - 163 |
| a | 11.032 ± 0.004 Å |
| b | 14.107 ± 0.005 Å |
| c | 15.819 ± 0.006 Å |
| α | 75.643 ± 0.007° |
| β | 83.233 ± 0.007° |
| γ | 77.531 ± 0.007° |
| Cell volume | 2323.4 ± 1.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.2073 |
| Residual factor for significantly intense reflections | 0.0913 |
| Weighted residual factors for significantly intense reflections | 0.2307 |
| Weighted residual factors for all reflections included in the refinement | 0.2968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225940 (current) | 2019-11-10 | cif/ Adding structures of 4515840 via cif-deposit CGI script. |
4515840.cif |
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Users of the data should acknowledge the original authors of the
structural data.