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Information card for entry 4031909
Preview
| Coordinates | 4031909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H19 N O5 S |
|---|---|
| Calculated formula | C18 H19 N O5 S |
| SMILES | S1c2nc3c(cc(C)cc3)cc2C(O)C1(C(=O)OCC)C(=O)OCC |
| Title of publication | Synthesis of 2,3-Dihydrothieno(2,3-b)quinolines and Thieno(2,3-b)- quinolines via an Unexpected Domino Aza-MBH/Alkylation/Aldol Reaction. |
| Authors of publication | Wei, Pei-Shun; Wang, Meng-Xue; Xu, Dong-Cheng; Xie, Jian-Wu |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 1216 - 1222 |
| a | 16.5377 ± 0.0002 Å |
| b | 7.9752 ± 0.0001 Å |
| c | 13.0814 ± 0.0002 Å |
| α | 90° |
| β | 92.575 ± 0.001° |
| γ | 90° |
| Cell volume | 1723.58 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4031909.cif |
| 258458 | 2020-10-19 | cif/4 Fixing Z values and formulae |
4031909.cif |
| 177246 | 2016-03-04 | cif/ Adding structures of 4031909 via cif-deposit CGI script. |
4031909.cif |
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Users of the data should acknowledge the original authors of the
structural data.