Information card for entry 4035745

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: O=C1OC(Oc2c3C[C@H]4C([C@H](CC[C@@]4(Oc3cc(c12)C)C)O)(C)C)(C)C.O=C1OC(Oc2c3C[C@@H]4C([C@@H](CC[C@]4(Oc3cc(c12)C)C)O)(C)C)(C)C
• Title of publication: Meroterpenoid Synthesis via Sequential Polyketide Aromatization and Cationic Polyene Cyclization: Total Syntheses of (+)-Hongoquercin A and B and Related Meroterpenoids.
• Authors of publication: Ma, Tsz-Kan; Elliott, Daniel C.; Reid, Stephanie; White, Andrew J. P.; Parsons, Philip J.; Barrett, Anthony G. M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13276 - 13286
• a: 8.8319 ± 0.0004 Å
• b: 10.1843 ± 0.0005 Å
• c: 12.079 ± 0.0006 Å
• α: 94.713 ± 0.004°
• β: 102.968 ± 0.004°
• γ: 114.675 ± 0.005°
• Cell volume: 942.92 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No