Information card for entry 7251560

Structure parameters

• Formula: C40 H44 O5
• Calculated formula: C40 H44 O5
• Title of publication: TADDOLs & Methylcyclohexanones: Selectivity, Resolution and Kinetics of decomposition
• Authors of publication: Bawa, Hana; Su, Hong; De Doncker, Stephen; Bourne, Susan A.; Nassimbeni, Luigi
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 9.2541 ± 0.0007 Å
• b: 16.6075 ± 0.0012 Å
• c: 21.4755 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3300.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No