Information card for entry 7061313

Structure parameters

• Formula: C25 H24 Br O6
• Calculated formula: C25 H23 Br O6
• SMILES: Brc1ccc2O[C@@H](c3cc4OCOc4cc3)C[C@H](c2c1)c1c(OC)cc(OC)cc1OC.Brc1ccc2O[C@H](c3cc4OCOc4cc3)C[C@@H](c2c1)c1c(OC)cc(OC)cc1OC
• 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: 9.1036 ± 0.0004 Å
• b: 9.9813 ± 0.0004 Å
• c: 14.0392 ± 0.0006 Å
• α: 101.354 ± 0.003°
• β: 107.907 ± 0.004°
• γ: 101.361 ± 0.003°
• Cell volume: 1143.89 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No