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Information card for entry 4515839
Preview
| Coordinates | 4515839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 N2 O2 |
|---|---|
| Calculated formula | C21 H20 N2 O2 |
| SMILES | o1c(c2ccccc2)c(c2c3nn(CC(C)C)cc3ccc2c1=O)C |
| 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 | 16.355 ± 0.004 Å |
| b | 7.4111 ± 0.0017 Å |
| c | 27.977 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3391.1 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1475 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1725 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225939 (current) | 2019-11-10 | cif/ Adding structures of 4515839 via cif-deposit CGI script. |
4515839.cif |
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Users of the data should acknowledge the original authors of the
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