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Information card for entry 1552886
Preview
| Coordinates | 1552886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 N O2 |
|---|---|
| Calculated formula | C23 H19 N O2 |
| SMILES | [C@@H]1(OCc2c([C@H]1c1ccc(cc1)C#N)cccc2)c1ccc(OC)cc1 |
| Title of publication | Enantioselective synthesis of isochromans and tetrahydroisoquinolines by C-H insertion of donor/donor carbenes. |
| Authors of publication | Nickerson, Leslie A.; Bergstrom, Benjamin D.; Gao, Mingchun; Shiue, Yuan-Shin; Laconsay, Croix J.; Culberson, Matthew R.; Knauss, Walker A.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T. |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 2 |
| Pages of publication | 494 - 498 |
| a | 5.5431 ± 0.0002 Å |
| b | 17.2727 ± 0.0006 Å |
| c | 17.7127 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1695.89 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1552886.cif |
| 256041 | 2020-09-06 | cif/ Updating files of 1552883, 1552884, 1552885, 1552886 Original log message: Adding full bibliography for 1552883--1552886.cif. |
1552886.cif |
| 247640 | 2020-02-04 | cif/ Updating files of 1552883, 1552884, 1552885, 1552886 Original log message: Adding full bibliography for 1552883--1552886.cif. |
1552886.cif |
| 227746 | 2019-11-14 | cif/ Adding structures of 1552883, 1552884, 1552885, 1552886 via cif-deposit CGI script. |
1552886.cif |
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Users of the data should acknowledge the original authors of the
structural data.