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Information card for entry 1555875
Preview
| Coordinates | 1555875.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H26 N2 O5 |
|---|---|
| Calculated formula | C32 H26 N2 O5 |
| SMILES | O(c1c(OC)c2c(cc1OC)Cn1c3c4n(c(cc3c3c1cccc3)C(=O)OC)c(c1ccccc1)cc24)C |
| Title of publication | Intramolecular C<sub>sp<sup>2</sup></sub>-C<sub>sp<sup>2</sup></sub> Friedel-Crafts Arylation: Substrate- and Condition-Controlled Divergent Synthesis of Fused-β-carbolines. |
| Authors of publication | Dighe, Shashikant U.; Yadav, Veena D.; Mahar, Rohit; Shukla, Sanjeev K.; Batra, Sanjay |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 6010 - 6013 |
| a | 8.4386 ± 0.0013 Å |
| b | 10.3727 ± 0.0016 Å |
| c | 15.076 ± 0.002 Å |
| α | 104.374 ± 0.003° |
| β | 91.345 ± 0.002° |
| γ | 102.817 ± 0.003° |
| Cell volume | 1242.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.118 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1747 |
| Weighted residual factors for all reflections included in the refinement | 0.2486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555875.cif |
| 239200 | 2019-11-24 | cif/ Adding structures of 1555875 via cif-deposit CGI script. |
1555875.cif |
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Users of the data should acknowledge the original authors of the
structural data.