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Information card for entry 4035539
Preview
| Coordinates | 4035539.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 N2 |
|---|---|
| Calculated formula | C20 H16 N2 |
| SMILES | n1(c2ncccc2)c2c(cc(c3ccccc3)cc2)cc1C |
| Title of publication | Sterically Controlled Ru(II)-Catalyzed Divergent Synthesis of 2-Methylindoles and Indolines through a C-H Allylation/Cyclization Cascade. |
| Authors of publication | Manna, Manash Kumar; Bairy, Gurupada; Jana, Ranjan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8390 - 8400 |
| a | 12.8526 ± 0.0007 Å |
| b | 8.4407 ± 0.0005 Å |
| c | 15.2915 ± 0.0009 Å |
| α | 90° |
| β | 114.037 ± 0.003° |
| γ | 90° |
| Cell volume | 1515.04 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0496 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4035539.cif |
| 226987 | 2019-11-11 | cif/ Adding structures of 4035539 via cif-deposit CGI script. |
4035539.cif |
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Users of the data should acknowledge the original authors of the
structural data.