Information card for entry 1519883

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: [C@@H]12COC(=O)CCC=CC[C@@H]([C@@H]3CCCC[C@H]13)O2
• Title of publication: C15H22O3
• Authors of publication: Collins, Ian; Welford, Amanda; Horton, Peter N.; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 622
• a: 5.2557 ± 0.0001 Å
• b: 10.3241 ± 0.0004 Å
• c: 24.6007 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1334.84 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No