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Information card for entry 4034796
Preview
| Coordinates | 4034796.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N2 O5 S |
|---|---|
| Calculated formula | C20 H22 N2 O5 S |
| SMILES | S(=O)(=O)(C1=C(Oc2ccccc2C1NC(=O)OC(C)(C)C)N)c1ccccc1 |
| Title of publication | Chiral Bifunctional Thioureas and Squaramides and Their Copolymers as Recoverable Organocatalysts. Stereoselective Synthesis of 2-Substituted 4-Amino-3-nitrobenzopyrans and 3-Functionalized 3,4-Diamino-4 H-Chromenes. |
| Authors of publication | Andrés, José M; Maestro, Alicia; Valle, María; Pedrosa, Rafael |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5546 - 5557 |
| a | 9.7904 ± 0.0003 Å |
| b | 9.9854 ± 0.0003 Å |
| c | 11.9075 ± 0.0004 Å |
| α | 66.686 ± 0.003° |
| β | 83.345 ± 0.002° |
| γ | 75.053 ± 0.003° |
| Cell volume | 1032.75 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034796.cif |
| 226315 | 2019-11-11 | cif/ Adding structures of 4034796 via cif-deposit CGI script. |
4034796.cif |
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Users of the data should acknowledge the original authors of the
structural data.