Information card for entry 7242354

Structure parameters

• Formula: C25 H34 O3
• Calculated formula: C25 H34 O3
• SMILES: O([C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](C(=O)OC(C)C)c1cc2ccccc2cc1
• 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: 5.3605 ± 0.0004 Å
• b: 10.0888 ± 0.0008 Å
• c: 21.47 ± 0.0016 Å
• α: 90°
• β: 97.129 ± 0.005°
• γ: 90°
• Cell volume: 1152.14 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No