Information card for entry 7159719

Structure parameters

• Formula: C16 H26 O3
• Calculated formula: C16 H26 O3
• SMILES: o1c(cc(O)c(c1=O)CC)CCCCCCCCC
• Title of publication: Two-step, high-yielding total synthesis of antibiotic pyrones.
• Authors of publication: Hussain, Akram; Sravanthi, Revoju; Katta, Sunitha; Ramachary, Dhevalapally B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 554 - 560
• a: 9.156 ± 0.0002 Å
• b: 10.2227 ± 0.0002 Å
• c: 17.7959 ± 0.0004 Å
• α: 81.85 ± 0.002°
• β: 88.334 ± 0.002°
• γ: 87.904 ± 0.002°
• Cell volume: 1647.27 ± 0.06 ų
• Cell temperature: 298.3 K
• Ambient diffraction temperature: 298.3 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1599
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2591
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No