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Information card for entry 1501934
Preview
| Coordinates | 1501934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 N2 |
|---|---|
| Calculated formula | C17 H12 N2 |
| SMILES | n12nccc2c2c(cc1c1ccccc1)cccc2 |
| Title of publication | Synthesis of H-pyrazolo[5,1-a]isoquinolines via copper(II)-catalyzed oxidation of an aliphatic C-H bond of tertiary amine in air. |
| Authors of publication | Li, Shaoyu; Wu, Jie |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 4 |
| Pages of publication | 712 - 715 |
| a | 8.036 ± 0.003 Å |
| b | 12.408 ± 0.004 Å |
| c | 12.444 ± 0.004 Å |
| α | 90° |
| β | 99.191 ± 0.005° |
| γ | 90° |
| Cell volume | 1224.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501934.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501934.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501934.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501934.cif |
| 35275 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501934 via cif-deposit CGI script. |
1501934.cif |
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Users of the data should acknowledge the original authors of the
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