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Information card for entry 7155861
Preview
| Coordinates | 7155861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H15 Br2 N O3 S |
|---|---|
| Calculated formula | C20 H15 Br2 N O3 S |
| SMILES | Brc1ccc(C(=O)c2c(c3ccc(Br)cc3)sc(c2C(=O)OCC)N)cc1 |
| Title of publication | DBU-mediated [4 + 1] Annulations of Donor-Acceptor Cyclopropanes with Carbon disulfide or Thiourea for Synthesis of 2-Aminothiophene-3-carboxylates |
| Authors of publication | Su, Zhenjie; Qian, Siran; Xue, Shuwen; Wang, Cunde |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 8.24 ± 0.04 Å |
| b | 10.18 ± 0.06 Å |
| c | 13.48 ± 0.07 Å |
| α | 103.86 ± 0.16° |
| β | 92.63 ± 0.11° |
| γ | 113.2 ± 0.12° |
| Cell volume | 997 ± 9 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1165 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.2067 |
| Weighted residual factors for all reflections included in the refinement | 0.244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155861.cif |
| 200119 | 2017-09-02 | cif/ Adding structures of 7155861, 7155862, 7155863 via cif-deposit CGI script. |
7155861.cif |
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Users of the data should acknowledge the original authors of the
structural data.