Information card for entry 7061312

Structure parameters

• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: O1[C@H]2c3cccc(OC)c3O[C@@H](c3c1ccc(OC)c3)C2.O1[C@@H]2c3cccc(OC)c3O[C@H](c3c1ccc(OC)c3)C2
• 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: 17.361 ± 0.0014 Å
• b: 10.1907 ± 0.0008 Å
• c: 15.3314 ± 0.001 Å
• α: 90°
• β: 100.301 ± 0.003°
• γ: 90°
• Cell volume: 2668.7 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No