Information card for entry 7159717

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: o1c(=O)c(c(O)cc1CC(C)C)CC
• 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: 13.5552 ± 0.0004 Å
• b: 7.1623 ± 0.0003 Å
• c: 23.1013 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2242.82 ± 0.14 ų
• Cell temperature: 298.98 K
• Ambient diffraction temperature: 298.98 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No