Information card for entry 7062669

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• Title of publication: Titanium(iv) enolates of cyclic ketones – stereoselective addition of cyclododecanone to aromatic aldehydes
• Authors of publication: Cież, Dariusz; Pałasz, Aleksandra; Kozieł, Krzysztof; Lutsan, Antonii; Kalinowska-Tłuścik, Justyna
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 35
• Pages of publication: 16505 - 16517
• a: 11.7275 ± 0.0002 Å
• b: 5.3703 ± 0.0001 Å
• c: 14.0036 ± 0.0002 Å
• α: 90°
• β: 100.556 ± 0.002°
• γ: 90°
• Cell volume: 867.02 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No