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Information card for entry 1548361
Preview
| Coordinates | 1548361.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 O4 |
|---|---|
| Calculated formula | C8 H12 O4 |
| SMILES | O=C1OC(C)(C)CC1CC(=O)O |
| Title of publication | Continuous-Flow Preparation of γ-Butyrolactone Scaffolds from Renewable Fumaric and Itaconic Acids under Photosensitized Conditions |
| Authors of publication | Gérardy, Romaric; Winter, Marc; Horn, Clemens R.; Vizza, Alessandra; Van Hecke, Kristof; Monbaliu, Jean-Christophe M. |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2017 |
| Journal volume | 21 |
| Journal issue | 12 |
| Pages of publication | 2012 |
| a | 5.3618 ± 0.0006 Å |
| b | 15.15 ± 0.002 Å |
| c | 10.5728 ± 0.0011 Å |
| α | 90° |
| β | 92.826 ± 0.009° |
| γ | 90° |
| Cell volume | 857.8 ± 0.17 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.099 |
| Residual factor for significantly intense reflections | 0.0756 |
| Weighted residual factors for significantly intense reflections | 0.1691 |
| Weighted residual factors for all reflections included in the refinement | 0.1956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 204879 (current) | 2018-01-06 | cif/ Updating files of 1548361 Original log message: Adding full bibliography for 1548361.cif. |
1548361.cif |
| 203877 | 2017-12-02 | cif/ Adding structures of 1548361 via cif-deposit CGI script. |
1548361.cif |
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Users of the data should acknowledge the original authors of the
structural data.