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Information card for entry 7055755
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Coordinates | 7055755.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,1'-[4-hydroxy-2-(hydroxymethyl)-1,3-dioxolane-2,4-diyl]di(butan-1-one) |
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Formula | C12 H20 O6 |
Calculated formula | C12 H20 O6 |
SMILES | OC[C@@]1(O[C@](O)(C(=O)CCC)CO1)C(=O)CCC.OC[C@]1(O[C@@](O)(C(=O)CCC)CO1)C(=O)CCC |
Title of publication | Synthesis and the crystal structure of dimeric 1-hydroxyhexane-2,3-dione and the spectral characteristics of a model acireductone |
Authors of publication | Trzewik, Bartosz; Chruszcz-Lipska, Katarzyna; Miłaczewska, Anna; Opalińska-Piskorz, Joanna; Karcz, Robert; Gryboś, Robert; Oszajca, Marcin; Luberda-Durnaś, Katarzyna; Łasocha, Wiesław; Fitch, Andy; Sulikowski, Bogdan; Borowski, Tomasz |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
Journal volume | 40 |
Journal issue | 11 |
Pages of publication | 9291 |
a | 5.4695 Å |
b | 25.0119 Å |
c | 10.7288 Å |
α | 90° |
β | 113.059° |
γ | 90° |
Cell volume | 1350.46 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 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 | 0.123 |
Residual factor for significantly intense reflections | 0.1149 |
Weighted residual factors for all reflections | 0.1279 |
Weighted residual factors for significantly intense reflections | 0.1265 |
Goodness-of-fit parameter for all reflections | 2.59 |
Method of determination | powder diffraction |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.40087 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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