Information card for entry 4029617

Structure parameters

• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O1CC(=O)CCCCC#CC1=O
• Title of publication: Fragmentation of Bicyclic γ-Silyloxy-β-hydroxy-α-diazolactones as an Approach to Ynolides.
• Authors of publication: Bayir, Ali; Brewer, Matthias
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6037 - 6046
• a: 9.1941 ± 0.0014 Å
• b: 6.6988 ± 0.001 Å
• c: 13.353 ± 0.002 Å
• α: 90°
• β: 98.298 ± 0.002°
• γ: 90°
• Cell volume: 813.8 ± 0.2 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No