Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311845
Preview
| Coordinates | 2311845.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-(4-Hydroxy-3,5-dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione |
|---|---|
| Formula | C15 H18 O7 |
| Calculated formula | C15 H18 O7 |
| SMILES | O=C1OC(OC(=O)C1Cc1cc(OC)c(O)c(OC)c1)(C)C |
| Title of publication | Zwitterionic and free forms of arylmethyl Meldrum's acids. |
| Authors of publication | Mierina, Inese; Mishnev, Anatoly; Jure, Mara |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 9 |
| Pages of publication | 752 - 758 |
| a | 22.9942 ± 0.0005 Å |
| b | 10.184 ± 0.0002 Å |
| c | 26.9904 ± 0.0007 Å |
| α | 90° |
| β | 112.125 ± 0.001° |
| γ | 90° |
| Cell volume | 5855 ± 0.2 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 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 | 0.1458 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311845.cif |
| 246134 | 2019-12-26 | cif/ Adding structures of 2311843, 2311844, 2311845 via cif-deposit CGI script. |
2311845.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.