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Information card for entry 1513955
Preview
| Coordinates | 1513955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | trans-(2-allyl-2-methyl-3-oxotetrahydrofuran-5-yl)methyl 4-nitrobenzoate |
|---|---|
| Formula | C16 H17 N O6 |
| Calculated formula | C16 H17 N O6 |
| SMILES | O1[C@](C(=O)C[C@H]1COC(=O)c1ccc(N(=O)=O)cc1)(C)CC=C.O1[C@@](C(=O)C[C@@H]1COC(=O)c1ccc(N(=O)=O)cc1)(C)CC=C |
| Title of publication | Rhodium(II)-Catalyzed Stereocontrolled Synthesis of Dihydrofuran-3-imines from 1-Tosyl-1,2,3-triazoles. |
| Authors of publication | Boyer, Alistair |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 6 |
| Pages of publication | 1660 - 1663 |
| a | 7.5175 ± 0.0003 Å |
| b | 10.5792 ± 0.0004 Å |
| c | 11.8536 ± 0.0005 Å |
| α | 115.153 ± 0.002° |
| β | 102.95 ± 0.002° |
| γ | 96.901 ± 0.002° |
| Cell volume | 806.44 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513955.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513955.cif |
| 107917 | 2014-03-23 | cif/ Adding structures of 1513955 via cif-deposit CGI script. |
1513955.cif |
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Users of the data should acknowledge the original authors of the
structural data.