Information card for entry 7228757

Structure parameters

• Formula: C22 H24 O6
• Calculated formula: C22 H24 O6
• SMILES: O(c1c(OC)cc(C2C3=C(C(=O)C=C(OC)C3=O)CC(=C2C)C)c(OC)c1)C
• Title of publication: Synthetic studies en route to the first total synthesis of a naturally occurring quinone from Acorus gramineus, iso-merrilliaquinone, iso-magnoshinin and 2-epi-3,4-dihydro magnoshinin
• Authors of publication: Kumar, Dileep; Das, Oindreela; Kaurav, Manvendra Singh; Khan, Tabrez
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 58
• Pages of publication: 36844
• a: 7.5036 ± 0.0012 Å
• b: 11.2036 ± 0.0017 Å
• c: 12.4155 ± 0.0019 Å
• α: 80.842 ± 0.004°
• β: 73.658 ± 0.004°
• γ: 86.435 ± 0.004°
• Cell volume: 988.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1671
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No