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Information card for entry 7230745
Preview
| Coordinates | 7230745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H12 O3 |
|---|---|
| Calculated formula | C13 H12 O3 |
| Title of publication | Development of pharmaceutically relevant bio-based intermediates though aldol condensation and Claisen–Schmidt reactions of dihydrolevoglucosenone (Cyrene®) |
| Authors of publication | Hughes, Liam; McElroy, Con R.; Whitwood, Adrian C.; Hunt, Andrew J. |
| Journal of publication | Green Chemistry |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 4423 |
| a | 11.11016 ± 0.0001 Å |
| b | 9.04172 ± 0.00009 Å |
| c | 15.58673 ± 0.00013 Å |
| α | 90° |
| β | 95.3028 ± 0.0008° |
| γ | 90° |
| Cell volume | 1559.06 ± 0.02 Å3 |
| Cell temperature | 110.05 ± 0.1 K |
| Ambient diffraction temperature | 110.05 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230745.cif |
| 230100 | 2019-11-17 | cif/ Updating files of 7230738, 7230739, 7230740, 7230741, 7230742, 7230743, 7230744, 7230745 Original log message: Adding full bibliography for 7230738--7230745.cif. |
7230745.cif |
| 207978 | 2018-05-25 | cif/ Adding structures of 7230738, 7230739, 7230740, 7230741, 7230742, 7230743, 7230744, 7230745 via cif-deposit CGI script. |
7230745.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.