Information card for entry 7061310

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O1[C@@H]2c3c(O[C@H](c4c1cccc4)C2)ccc(c3)C.O1[C@H]2c3c(O[C@@H](c4c1cccc4)C2)ccc(c3)C
• 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: 7.7629 ± 0.0002 Å
• b: 17.002 ± 0.0005 Å
• c: 17.7065 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2336.99 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No