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Information card for entry 4034730
Preview
| Coordinates | 4034730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N O3 |
|---|---|
| Calculated formula | C16 H17 N O3 |
| SMILES | N(=O)(=O)c1c(C2OCCC=C2C2=CCCC2)cccc1 |
| Title of publication | Regio- and Diastereoselective Synthesis of Dihydropyrans and Pyranopyrans via Oxonium-Ene Reaction of β-Allenols and Aldehydes. |
| Authors of publication | Devi, Ngangbam Renubala; Sultana, Sabera; Borah, Madhurjya; Saikia, Anil K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 24 |
| Pages of publication | 14987 - 14998 |
| a | 7.3532 ± 0.0013 Å |
| b | 12.219 ± 0.002 Å |
| c | 15.266 ± 0.003 Å |
| α | 97.16 ± 0.012° |
| β | 90.233 ± 0.011° |
| γ | 90.152 ± 0.012° |
| Cell volume | 1360.9 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0919 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| 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. |
4034730.cif |
| 226253 | 2019-11-11 | cif/ Adding structures of 4034730 via cif-deposit CGI script. |
4034730.cif |
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Users of the data should acknowledge the original authors of the
structural data.