Information card for entry 4101465

Structure parameters

• Common name: 05130b
• Formula: C33 H36 Br F3 O7
• Calculated formula: C33 H36 Br F3 O7
• SMILES: Brc1ccc(C(=O)Oc2c3c(O[C@@]4([C@@H]5[C@H]3[C@@]([C@@H]5CC4)(C)CCCC(OC(=O)C(F)(F)F)(C)C)C)cc(c2C(=O)OC)C)cc1.Brc1ccc(C(=O)Oc2c3c(O[C@]4([C@H]5[C@@H]3[C@]([C@H]5CC4)(C)CCCC(OC(=O)C(F)(F)F)(C)C)C)cc(c2C(=O)OC)C)cc1
• Title of publication: An unusual cationic [2 + 2] cycloaddition in a divergent total synthesis of hongoquercin A and rhododaurichromanic acid A.
• Authors of publication: Kurdyumov, Aleksey V; Hsung, Richard P
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 19
• Pages of publication: 6272 - 6273
• a: 11.2376 ± 0.0014 Å
• b: 11.682 ± 0.0015 Å
• c: 13.9798 ± 0.0017 Å
• α: 106.609 ± 0.002°
• β: 107.792 ± 0.002°
• γ: 97.506 ± 0.002°
• Cell volume: 1626.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No