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Information card for entry 2311845
Preview
Coordinates | 2311845.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 5-(4-Hydroxy-3,5-dimethoxybenzyl)-2,2-dimethyl-1,3-dioxane-4,6-dione |
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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 |
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