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Information card for entry 1557587
Preview
| Coordinates | 1557587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 Br N O |
|---|---|
| Calculated formula | C11 H10 Br N O |
| SMILES | Br[C@@H]1C[C@H]1COc1ccc(cc1)C#N.Br[C@H]1C[C@@H]1COc1ccc(cc1)C#N |
| Title of publication | Chromium-catalyzed cyclopropanation of alkenes with bromoform in the presence of 2,3,5,6-tetramethyl-1,4-bis(trimethylsilyl)-1,4-dihydropyrazine |
| Authors of publication | Ikeda, Hideaki; Nishi, Kohei; Tsurugi, Hayato; Mashima, Kazushi |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 14 |
| Pages of publication | 3604 - 3609 |
| a | 6.732 ± 0.0007 Å |
| b | 7.228 ± 0.0006 Å |
| c | 12.0162 ± 0.0017 Å |
| α | 80.831 ± 0.011° |
| β | 86.517 ± 0.011° |
| γ | 62.902 ± 0.008° |
| Cell volume | 513.81 ± 0.11 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71075 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. |
1557587.cif |
| 257357 | 2020-10-06 | cif/ Updating files of 1557587 Original log message: Adding full bibliography for 1557587.cif. |
1557587.cif |
| 251601 | 2020-05-05 | cif/ Updating files of 1557587 Original log message: Adding full bibliography for 1557587.cif. |
1557587.cif |
| 249309 | 2020-03-12 | cif/ Adding structures of 1557587 via cif-deposit CGI script. |
1557587.cif |
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Users of the data should acknowledge the original authors of the
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