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Information card for entry 4128672
Preview
| Coordinates | 4128672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H20 N2 O3 |
|---|---|
| Calculated formula | C15 H20 N2 O3 |
| SMILES | c12cc(c(cc1cn(C1CCCCC1)n2=O)OC)OC |
| Title of publication | Accessing Multiple Classes of 2 H-Indazoles: Mechanistic Implications for the Cadogan and Davis-Beirut Reactions. |
| Authors of publication | Zhu, Jie S.; Li, Clarabella J.; Tsui, Ka Yi; Kraemer, Niklas; Son, Jung-Ho; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 15 |
| Pages of publication | 6247 - 6253 |
| a | 8.322 ± 0.002 Å |
| b | 17.969 ± 0.004 Å |
| c | 18.785 ± 0.004 Å |
| α | 90° |
| β | 93.483 ± 0.004° |
| γ | 90° |
| Cell volume | 2803.9 ± 1.1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.077 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1819 |
| Weighted residual factors for all reflections included in the refinement | 0.2312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128672.cif |
| 221753 | 2019-11-03 | cif/ Adding structures of 4128672 via cif-deposit CGI script. |
4128672.cif |
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Users of the data should acknowledge the original authors of the
structural data.