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Information card for entry 1550376
Preview
| Coordinates | 1550376.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H22 O |
|---|---|
| Calculated formula | C24 H22 O |
| SMILES | O1Cc2c(C1)c(c(c(c2c1ccccc1)C)c1ccccc1)C(=C)C |
| Title of publication | Benzene Construction via Pd-catalyzed Cyclization of 2,7-Alkadiynylic Carbonates in the Presence of Alkynes |
| Authors of publication | Zhang, Yuchen; Wu, Wangteng; Fu, Chunling; Huang, Xin; Ma, Shengming |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 8.4646 ± 0.0007 Å |
| b | 10.2366 ± 0.0011 Å |
| c | 11.8274 ± 0.0012 Å |
| α | 77.022 ± 0.009° |
| β | 69.293 ± 0.008° |
| γ | 74.924 ± 0.008° |
| Cell volume | 915.6 ± 0.17 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.1984 |
| 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 |
|---|---|---|---|
| 212665 (current) | 2018-12-20 | cif/ Adding structures of 1550376, 1550377, 1550378 via cif-deposit CGI script. |
1550376.cif |
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Users of the data should acknowledge the original authors of the
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