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Information card for entry 1511864
Preview
| Coordinates | 1511864.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 O2 |
|---|---|
| Calculated formula | C16 H16 O2 |
| SMILES | C1CCC=C[C@H]1[C@@H]1C=C(C(=O)O1)c1ccccc1.C1CCC=C[C@@H]1[C@H]1C=C(C(=O)O1)c1ccccc1 |
| Title of publication | Selective Syntheses of Δα,βand Δβ,γButenolides from Allylic Cyclopropenecarboxylates via Tandem Ring Expansion/[3,3]-Sigmatropic Rearrangements |
| Authors of publication | Xie, Xiaocong; Li, Yi; Fox, Joseph M. |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 1500 |
| a | 11.487 ± 0.005 Å |
| b | 6.052 ± 0.003 Å |
| c | 36.08 ± 0.008 Å |
| α | 90° |
| β | 96.484 ± 0.012° |
| γ | 90° |
| Cell volume | 2492.2 ± 1.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0928 |
| Residual factor for significantly intense reflections | 0.0863 |
| Weighted residual factors for significantly intense reflections | 0.2671 |
| Weighted residual factors for all reflections included in the refinement | 0.2747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1511864.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. |
1511864.cif |
| 85761 | 2013-05-07 | cif/ Adding structures of 1511864 via cif-deposit CGI script. |
1511864.cif |
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Users of the data should acknowledge the original authors of the
structural data.