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Information card for entry 1560538
Preview
| Coordinates | 1560538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H48 B20 |
|---|---|
| Calculated formula | C27 H48 B20 |
| SMILES | [C]12345[C]678(C[C@@H]9C(=C1CCc1ccccc1)C1=C([C]%10%11%12%13[C]%14%15%16(C[C@@H]91)[BH]19%10[BH]%10%17%11[BH]%11%18%12[BH]%12%13%14[BH]%13%14%18[BH]%18%17%11[BH]%119%10[BH]9%151[BH]%16%12%13[BH]%14%18%119)CC1CCCCC1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132.[C]12345[C]678(C[C@H]9C(=C1CCc1ccccc1)C1=C([C]%10%11%12%13[C]%14%15%16(C[C@H]91)[BH]19%10[BH]%10%17%11[BH]%11%18%12[BH]%12%13%14[BH]%13%14%18[BH]%18%17%11[BH]%119%10[BH]9%151[BH]%16%12%13[BH]%14%18%119)CC1CCCCC1)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132 |
| Title of publication | Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics |
| Authors of publication | Zhang, Jie; Xie, Zuowei |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| Journal volume | 12 |
| Journal issue | 15 |
| Pages of publication | 5616 - 5620 |
| a | 11.0591 ± 0.0006 Å |
| b | 17.981 ± 0.001 Å |
| c | 17.9274 ± 0.0009 Å |
| α | 90° |
| β | 92.3086 ± 0.0015° |
| γ | 90° |
| Cell volume | 3562 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1622 |
| Residual factor for significantly intense reflections | 0.0929 |
| Weighted residual factors for significantly intense reflections | 0.2427 |
| Weighted residual factors for all reflections included in the refinement | 0.3175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265935 (current) | 2021-06-05 | cif/ Updating files of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 Original log message: Adding full bibliography for 1560527--1560539.cif. |
1560538.cif |
| 262139 | 2021-02-23 | cif/ Adding structures of 1560527, 1560528, 1560529, 1560530, 1560531, 1560532, 1560533, 1560534, 1560535, 1560536, 1560537, 1560538, 1560539 via cif-deposit CGI script. |
1560538.cif |
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Users of the data should acknowledge the original authors of the
structural data.