Information card for entry 7243574

Structure parameters

• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• Title of publication: Separation of a diastereomeric diol pair using mechanical properties of crystals
• Authors of publication: Gamidi, Rama Krishna; Dandawate, Monica; Choudhury, Rahul; Tothadi, Srinu; Nangia, Ashwini; Reddy, D. Srinivasa
• Journal of publication: CrystEngComm
• Year of publication: 2021
• a: 12.4314 ± 0.0016 Å
• b: 5.0981 ± 0.0007 Å
• c: 20.634 ± 0.003 Å
• α: 90°
• β: 106.37 ± 0.004°
• γ: 90°
• Cell volume: 1254.7 ± 0.3 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: 0.0343
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No