Information card for entry 7061314

Structure parameters

• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• SMILES: O1c2c(cc3OCOc3c2)[C@H]2Oc3ccccc3[C@@H]1C2.O1c2c(cccc2)[C@@H]2Oc3c(cc4OCOc4c3)[C@H]1C2
• Title of publication: Total synthesis of myristinins A–F and 3′-hydroxy-5,7-dimethoxy-4-O-2′-cycloflavan by iterative generation of o-quinone methides
• Authors of publication: Gharpure, Santosh J.; Jegadeesan, S.; Vishwakarma, Dharmendra S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 5460 - 5463
• a: 20.0353 ± 0.0007 Å
• b: 7.8785 ± 0.0002 Å
• c: 31.1858 ± 0.0012 Å
• α: 90°
• β: 97.267 ± 0.004°
• γ: 90°
• Cell volume: 4883.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No