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Information card for entry 1553601
Preview
| Coordinates | 1553601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 N4 O5 S |
|---|---|
| Calculated formula | C26 H22 N4 O5 S |
| SMILES | C(c1c(c2ccccc2s1)OC)(CC=C)/C(=N/Nc1c(cc(cc1)N(=O)=O)N(=O)=O)c1ccccc1 |
| Title of publication | Applicable β-sulfonium carbanions: facile construction of thiophene derivatives |
| Authors of publication | Chen, Dianpeng; Xing, Gangdong; Yao, Jinzhong; Zhou, Hongwei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1042 |
| a | 26.478 ± 0.002 Å |
| b | 8.1615 ± 0.0006 Å |
| c | 23.0582 ± 0.0017 Å |
| α | 90° |
| β | 96.411 ± 0.003° |
| γ | 90° |
| Cell volume | 4951.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1002 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235189 (current) | 2019-11-23 | cif/ Adding structures of 1553601 via cif-deposit CGI script. |
1553601.cif |
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Users of the data should acknowledge the original authors of the
structural data.