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Information card for entry 7230741
Preview
| Coordinates | 7230741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H10 O3 S |
|---|---|
| Calculated formula | C11 H10 O3 S |
| 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 | 6.32713 ± 0.00007 Å |
| b | 10.32552 ± 0.0001 Å |
| c | 15.23806 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 995.516 ± 0.019 Å3 |
| Cell temperature | 110 ± 0.1 K |
| Ambient diffraction temperature | 110 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.021 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
7230741.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. |
7230741.cif |
| 207978 | 2018-05-25 | cif/ Adding structures of 7230738, 7230739, 7230740, 7230741, 7230742, 7230743, 7230744, 7230745 via cif-deposit CGI script. |
7230741.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.