Information card for entry 1553480

Structure parameters

• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• SMILES: [C@]12(CC[C@@H]([C@]31CCCO3)C(O2)(C)C)c1ccccc1.C1C[C@]2(OC1)[C@]1(OC([C@@H]2CC1)(C)C)c1ccccc1
• Title of publication: Bismuth(iii) triflate-catalysed tandem cyclisations towards complex polycyclic ethers
• Authors of publication: Ondet, Pierrick; Lempenauer, Luisa; Duñach, Elisabet; Lemière, Gilles
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 999
• a: 11.7876 ± 0.0009 Å
• b: 19.8876 ± 0.0014 Å
• c: 12.1607 ± 0.0008 Å
• α: 90°
• β: 94.193 ± 0.007°
• γ: 90°
• Cell volume: 2843.2 ± 0.4 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: 0.1574
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No