Information card for entry 7055754

Structure parameters

• Chemical name: 1,1'-[4-hydroxy-2-(hydroxymethyl)-1,3-dioxolane-2,4-diyl]di(butan-1-one)
• Formula: C12 H20 O6
• Calculated formula: C12 H18 O6
• SMILES: CCCC(=O)[C@]1(CO)O[C@@](C(=O)CCC)(CO1)O.CCCC(=O)[C@@]1(CO)O[C@](C(=O)CCC)(CO1)O
• 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: 5.46953 ± 0.00004 Å
• b: 25.01189 ± 0.00017 Å
• c: 10.72878 ± 0.00009 Å
• α: 90°
• β: 113.059 ± 0.0007°
• γ: 90°
• Cell volume: 1350.47 ± 0.019 ų
• 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: 0.1309
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.0834
• Goodness-of-fit parameter for all reflections: 1.97
• 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