Information card for entry 1508888

Structure parameters

• Common name: tethered kingianin precursor
• Formula: C40 H42 O8
• Calculated formula: C40 H42 O8
• SMILES: O1C[C@@H]2[C@@H]3[C@@H]([C@H]4[C@H]5[C@@H]([C@@H]3C=C4)[C@H]3[C@@H](C=C5)[C@@H](Cc4cc5OCOc5cc4)[C@@H]3COC(=O)CCCCC1=O)[C@H]2Cc1cc2OCOc2cc1.O1C[C@H]2[C@H]3[C@H]([C@@H]4[C@@H]5[C@H]([C@H]3C=C4)[C@@H]3[C@H](C=C5)[C@H](Cc4cc5OCOc5cc4)[C@H]3COC(=O)CCCCC1=O)[C@@H]2Cc1cc2OCOc2cc1
• Title of publication: Total synthesis of kingianin a.
• Authors of publication: Lim, Hee Nam; Parker, Kathlyn A.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 398 - 401
• a: 7.2612 ± 0.0005 Å
• b: 46.73 ± 0.004 Å
• c: 9.8379 ± 0.0008 Å
• α: 90°
• β: 104.021 ± 0.009°
• γ: 90°
• Cell volume: 3238.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1911
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No