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Information card for entry 4128673
Preview
| Coordinates | 4128673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 N2 O |
|---|---|
| Calculated formula | C13 H16 N2 O |
| SMILES | c12ccccc1cn(C1CCCCC1)n2=O |
| 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 | 10.5923 ± 0.0009 Å |
| b | 11.7189 ± 0.001 Å |
| c | 18.6587 ± 0.0017 Å |
| α | 97.374 ± 0.002° |
| β | 90.086 ± 0.002° |
| γ | 99.864 ± 0.002° |
| Cell volume | 2262.3 ± 0.3 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.743 |
| 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. |
4128673.cif |
| 221754 | 2019-11-03 | cif/ Adding structures of 4128673 via cif-deposit CGI script. |
4128673.cif |
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Users of the data should acknowledge the original authors of the
structural data.