Information card for entry 7159479

Structure parameters

• Formula: C27 H40 O
• Calculated formula: C27 H40 O
• SMILES: O(c1cc2c(cc1)C[C@@H]1[C@@]3(CC[C@@H]4[C@@]([C@H]3CC[C@]21C)(CCCC4(C)C)C)C)C
• Title of publication: Concise syntheses of (-)-habiterpenol and (+)-2,3-<i>epi</i>-habiterpenol <i>via</i> redox radical cyclization of alkenylsilane.
• Authors of publication: Taguchi, Haruki; Kawaguchi, Mayuko; Nagamitsu, Tohru; Ohtawa, Masaki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6129 - 6133
• a: 13.3948 ± 0.0003 Å
• b: 6.5207 ± 0.00014 Å
• c: 13.5565 ± 0.0003 Å
• α: 90°
• β: 111.239 ± 0.008°
• γ: 90°
• Cell volume: 1103.65 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0969
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No