Information card for entry 2008223

Structure parameters

• Chemical name: (2'R,6'R)-4-Hydroxy-3-(2"methylprop-2"-enyloxo)-2-(4',4',6'-trimethyl- 1',3'-dioxan-2'-yl)anthraquinone.
• Formula: C25 H26 O5
• Calculated formula: C25 H26 O5
• SMILES: Oc1c(c(cc2c1C(=O)c1ccccc1C2=O)[C@H]1O[C@H](CC(O1)(C)C)C)CC(=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: 6.793 ± 0.0001 Å
• b: 14.0076 ± 0.0002 Å
• c: 22.277 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2119.74 ± 0.04 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No