Information card for entry 1555507

Structure parameters

• Formula: C26 H38 O3
• Calculated formula: C26 H38 O3
• SMILES: O1c2c3c(c(OC)c(C(C)C)c2OC1)C[C@@H]1[C@]2([C@@H](C(C)(C)CCC2)CC[C@]31C)C
• Title of publication: Approach to Merosesquiterpenes via Lewis Acid Catalyzed Nazarov-Type Cyclization: Total Synthesis of Akaol A.
• Authors of publication: Kakde, Badrinath N.; Kumar, Nivesh; Mondal, Pradip Kumar; Bisai, Alakesh
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1752 - 1755
• a: 10.3364 ± 0.0004 Å
• b: 8.2959 ± 0.0003 Å
• c: 12.9455 ± 0.0006 Å
• α: 90°
• β: 96.995 ± 0.001°
• γ: 90°
• Cell volume: 1101.81 ± 0.08 ų
• Cell temperature: 114 ± 2 K
• Ambient diffraction temperature: 114 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No