Information card for entry 7251558

Structure parameters

• Formula: C38 H42 O5
• Calculated formula: C38 H42 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: 9.4477 ± 0.0014 Å
• b: 9.5257 ± 0.0014 Å
• c: 34.801 ± 0.004 Å
• α: 90°
• β: 90.218 ± 0.004°
• γ: 90°
• Cell volume: 3131.9 ± 0.7 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: 0.1199
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.3212
• Weighted residual factors for all reflections included in the refinement: 0.3244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No