Information card for entry 7251564

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: 9.1811 ± 0.0019 Å
• b: 15.953 ± 0.004 Å
• c: 22.039 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3228 ± 1.4 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: 0.0468
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No