Information card for entry 7242352

Structure parameters

• Formula: C23 H30 O3
• Calculated formula: C23 H30 O3
• 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: 5.4511 ± 0.0004 Å
• b: 8.7712 ± 0.0005 Å
• c: 21.3404 ± 0.0012 Å
• α: 90°
• β: 90.438 ± 0.004°
• γ: 90°
• Cell volume: 1020.31 ± 0.11 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: 0.0525
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No