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Information card for entry 1545141
Preview
| Coordinates | 1545141.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 Br N3 O2 |
|---|---|
| Calculated formula | C18 H14 Br N3 O2 |
| SMILES | Brc1cc2N(C(=O)C(=N3=NC(=O)CC3)c2cc1)Cc1ccccc1 |
| Title of publication | Isatin N,N'-Cyclic Azomethine Imine 1,3-Dipole and Abnormal [3 + 2]-Cycloaddition with Maleimide in the Presence of 1,4-Diazabicyclo[2.2.2]octane. |
| Authors of publication | Wang, Xiao; Yang, Peng; Zhang, Yong; Tang, Chao-Zhe; Tian, Fang; Peng, Lin; Wang, Li-Xin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 3 |
| Pages of publication | 646 - 649 |
| a | 8.2891 ± 0.0011 Å |
| b | 10.319 ± 0.0014 Å |
| c | 10.7253 ± 0.0015 Å |
| α | 62.243 ± 0.002° |
| β | 79.445 ± 0.002° |
| γ | 71.467 ± 0.002° |
| Cell volume | 769.05 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0814 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191392 (current) | 2017-02-04 | cif/ Updating files of 1545140, 1545141 Original log message: Adding full bibliography for 1545140--1545141.cif. |
1545141.cif |
| 190857 | 2017-01-24 | cif/ Adding structures of 1545141 via cif-deposit CGI script. |
1545141.cif |
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Users of the data should acknowledge the original authors of the
structural data.