Information card for entry 7242355

Structure parameters

• Formula: C25 H34 O3
• Calculated formula: C25 H34 O3
• SMILES: C(=O)([C@@H](O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)c1cc2ccccc2cc1)OC(C)C
• Title of publication: Epimers with distinct mechanical behaviours
• Authors of publication: Khandavilli, Udaya B. Rao; Buckley, Aoife M.; Maguire, Anita R.; Kiran, Mangalampalli S. R. N.; Ramamurty, Upadrasta; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 34
• Pages of publication: 5848 - 5855
• a: 7.0826 ± 0.0002 Å
• b: 16.1438 ± 0.0004 Å
• c: 20.5765 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2352.72 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No