Information card for entry 1553825

Structure parameters

• Formula: C18 H22 O5
• Calculated formula: C18 H22 O5
• SMILES: O(c1cc(OC)cc2c1[C@@]1(CC2)C[C@@H]2[C@@](O)(C(=O)C1)COC2)C.O(c1cc(OC)cc2c1[C@]1(CC2)C[C@H]2[C@](O)(C(=O)C1)COC2)C
• Title of publication: Rapid construction of complex tetracyclic frameworks via a gold(i)-catalyzed tandem 1,2-acyloxy migration/[3 + 2] cycloaddition/Friedel‒Crafts type cyclization reaction of linear enynyl esters
• Authors of publication: Sun, Haiyu; Xu, Shiyan; Xing, Zhimin; Liu, Lin; Feng, Shangbiao; Fang, Bowen; Xie, Xingang; She, Xuegong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2109
• a: 9.6871 ± 0.0007 Å
• b: 14.029 ± 0.0007 Å
• c: 23.8866 ± 0.0017 Å
• α: 90°
• β: 90.258 ± 0.006°
• γ: 90°
• Cell volume: 3246.2 ± 0.4 ų
• Cell temperature: 289.9 ± 0.3 K
• Ambient diffraction temperature: 289.9 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No