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Information card for entry 1547842
Preview
| Coordinates | 1547842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H32 I N3 O3 |
|---|---|
| Calculated formula | C37 H32 I N3 O3 |
| SMILES | Ic1c(C(=O)N(C2c3cc4ccccc4nc3/C(OC=2NC2CCCCC2)=C/c2ccccc2)Cc2occc2)cccc1 |
| Title of publication | Indium-Catalyzed Intramolecular Hydroamidation of Alkynes: An Exo-Dig Cyclization for the Synthesis of Pyranoquinolines through Post-Transformational Reaction. |
| Authors of publication | Balalaie, Saeed; Mirzaie, Sattar; Nikbakht, Ali; Hamdan, Fatima; Rominger, Frank; Navari, Razieh; Bijanzadeh, Hamid Reza |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 22 |
| Pages of publication | 6124 - 6127 |
| a | 18.8797 ± 0.0007 Å |
| b | 13.6265 ± 0.0005 Å |
| c | 24.4476 ± 0.0008 Å |
| α | 90° |
| β | 94.0494 ± 0.0011° |
| γ | 90° |
| Cell volume | 6273.8 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.088 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547842.cif |
| 204893 | 2018-01-06 | cif/ Updating files of 1547842 Original log message: Adding full bibliography for 1547842.cif. |
1547842.cif |
| 202454 | 2017-11-01 | cif/ Adding structures of 1547842 via cif-deposit CGI script. |
1547842.cif |
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Users of the data should acknowledge the original authors of the
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