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Information card for entry 1520576
Preview
| Coordinates | 1520576.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N3 |
|---|---|
| Calculated formula | C21 H15 N3 |
| SMILES | n1n(c2ncc3c(c2c1C)ccc1ccccc31)c1ccccc1 |
| Title of publication | The Aryne aza-Diels-Alder Reaction: Flexible Syntheses of Isoquinolines. |
| Authors of publication | Castillo, Juan-Carlos; Quiroga, Jairo; Abonia, Rodrigo; Rodriguez, Jean; Coquerel, Yoann |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 3374 - 3377 |
| a | 14.0946 ± 0.0002 Å |
| b | 11.4421 ± 0.0002 Å |
| c | 9.74761 ± 0.00017 Å |
| α | 90° |
| β | 99.2056 ± 0.0017° |
| γ | 90° |
| Cell volume | 1551.77 ± 0.04 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 | 0.0479 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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 |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520576.cif |
| 204128 | 2017-12-10 | cif/1/ Updating space group information in entries 1514130, 1516771, 1517310, 1520299, 1520531, 1520575, 1520576, 1545209, 1545210, 1547017, 1547018, 1547824, 1547886, 1548185, 1548240. |
1520576.cif |
| 140258 | 2015-07-05 | cif/ Updating files of 1520575, 1520576 Original log message: Adding full bibliography for 1520575--1520576.cif. |
1520576.cif |
| 139366 | 2015-06-19 | cif/ Adding structures of 1520576 via cif-deposit CGI script. |
1520576.cif |
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Users of the data should acknowledge the original authors of the
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