Information card for entry 2008222

Structure parameters

• Chemical name: (2'R,6'R)-1-Methoxy-4-(2"-methylprop-2"-enyloxy)-2-(4',4',6'-trimethyl- 1',3'-dioxan-2'-yl)anthraquinone
• Formula: C26 H28 O6
• Calculated formula: C26 H28 O6
• SMILES: O(c1c(cc(OCC(=C)C)c2c1C(=O)c1ccccc1C2=O)[C@@H]1O[C@@H](CC(O1)(C)C)C)C
• Title of publication: Two dioxane derivatives of anthraquinone
• Authors of publication: Cambie, Richard C.; Lorimer, Rachel M.; Rickard, Clifton E. F.; Rutledge, P. Stewart
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 436 - 439
• a: 8.2103 ± 0.0001 Å
• b: 25.6785 ± 0.0006 Å
• c: 11.6874 ± 0.0002 Å
• α: 90°
• β: 105.004 ± 0.001°
• γ: 90°
• Cell volume: 2380.03 ± 0.08 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No