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Information card for entry 4124728
Preview
| Coordinates | 4124728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H26 B10 F3 N O |
|---|---|
| Calculated formula | C23 H26 B10 F3 N O |
| SMILES | N1(c2c(O[C]3456[C]789(C1c1ccccc1)[BH]1%103[BH]3%114[BH]4%125[BH]567[BH]67%12[BH]%12%114[BH]4%103[BH]381[BH]956[BH]7%1243)cccc2)Cc1ccc(cc1)C(F)(F)F |
| Title of publication | An Unprecedented Formal [5 + 2] Cycloaddition of Nitrones with o-Carboryne via Tandem [3 + 2] Cycloaddition/Oxygen Migration/Aromatization Sequence. |
| Authors of publication | Zhao, Da; Zhang, Jiji; Xie, Zuowei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 43 |
| Pages of publication | 13938 - 13942 |
| a | 11.0856 ± 0.0008 Å |
| b | 10.9931 ± 0.0007 Å |
| c | 21.701 ± 0.0016 Å |
| α | 90° |
| β | 93.53 ± 0.002° |
| γ | 90° |
| Cell volume | 2639.6 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0681 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124728.cif |
| 170076 | 2015-11-06 | cif/ Updating files of 4124728, 4124729 Original log message: Adding full bibliography for 4124728--4124729.cif. |
4124728.cif |
| 169727 | 2015-10-24 | cif/ Adding structures of 4124728, 4124729 via cif-deposit CGI script. |
4124728.cif |
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Users of the data should acknowledge the original authors of the
structural data.