Information card for entry 7155260

Structure parameters

• Formula: C17 H28 O3
• Calculated formula: C17 H28 O3
• SMILES: [C@H]1(C[C@H](CCCCCCCCCCC#C)C(=O)O1)CO
• Title of publication: Total synthesis of cananginone C and structural revision of debilisone A.
• Authors of publication: Kuilya, Tapan Kumar; Goswami, Rajib Kumar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 37
• Pages of publication: 8789 - 8799
• a: 4.672 ± 0.004 Å
• b: 5.359 ± 0.004 Å
• c: 67.02 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No