Information card for entry 2022778

Structure parameters

• Common name: 1-[4-(1-Hydroxycyclohexan-1-yl)buta-1,3-diyne-1-yl]cyclohexan-1-ol
• Chemical name: 1,1'-(Buta-1,3-diyne-1,4-diyl)bis(cyclohexan-1-ol)
• Formula: C16 H22 O2
• Calculated formula: C16 H22 O2
• Title of publication: Synthesis, crystal structure, Hirshfeld surface analysis and DFT study of the 1,1′-(buta-1,3-diyne-1,4-diyl)bis(cyclohexan-1-ol)
• Authors of publication: Tirkasheva, Sarvinoz I.; Ziyadullaev, Odiljon E.; Eshimbetov, Alisher G.; Ibragimov, Bakhtiyar T.; Ashurov, Jamshid M.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• a: 10.4134 ± 0.0002 Å
• b: 6.9167 ± 0.0002 Å
• c: 20.4801 ± 0.0005 Å
• α: 90°
• β: 90.308 ± 0.002°
• γ: 90°
• Cell volume: 1475.09 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes