Information card for entry 1553481

Structure parameters

• Formula: C17 H22 O2
• Calculated formula: C17 H22 O2
• SMILES: O1[C@]2([C@]3(OCCCC3)C[C@@]1(CC2)C)c1ccccc1.O1[C@]2(C[C@]3(OCCCC3)[C@@]1(CC2)c1ccccc1)C
• 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: 19.1606 ± 0.0011 Å
• b: 13.3348 ± 0.0005 Å
• c: 23.8068 ± 0.0011 Å
• α: 90°
• β: 108.315 ± 0.005°
• γ: 90°
• Cell volume: 5774.6 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No