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Information card for entry 4032458
Preview
| Coordinates | 4032458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H8 N2 |
|---|---|
| Calculated formula | C11 H8 N2 |
| SMILES | [nH]1c2cccnc2c2ccccc12 |
| Title of publication | A Unified Approach to the Isomeric α-, β-, γ-, and δ-Carbolines via their 6,7,8,9-Tetrahydro Counterparts. |
| Authors of publication | Yan, Qiao; Gin, Emma; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 8 |
| Pages of publication | 4328 - 4335 |
| a | 12.1155 ± 0.0007 Å |
| b | 3.9036 ± 0.0002 Å |
| c | 18.1199 ± 0.0013 Å |
| α | 90° |
| β | 107.25 ± 0.007° |
| γ | 90° |
| Cell volume | 818.42 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | I 1 a 1 |
| Hall space group symbol | I -2ya |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections | 0.107 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0464 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032458.cif |
| 196019 | 2017-05-04 | cif/ Adding structures of 4032458 via cif-deposit CGI script. |
4032458.cif |
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Users of the data should acknowledge the original authors of the
structural data.