Information card for entry 2022747

Structure parameters

• Chemical name: 2,2'-[(3,5-Di-<i>tert</i>-butyl-4-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
• Formula: C31 H44 O5
• Calculated formula: C31 H44 O5
• SMILES: OC1=C(C(C2=C(O)CC(CC2=O)(C)C)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C(=O)CC(C1)(C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2,2'-[(3,5-di-<i>tert</i>-butyl-4-hy-droxy-phen-yl)methanedi-yl]bis-(3-hy-droxy-5,5-di-methyl-cyclo-hex-2-en-1-one).
• Authors of publication: Khalilov, Ali N.; Khrustalev, Victor N.; Aleksandrova, Larissa V.; Akkurt, Mehmet; Rzayev, Rovnag M.; Bhattarai, Ajaya; Mamedov, İbrahim G
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 436 - 440
• a: 12.40591 ± 0.00009 Å
• b: 10.98934 ± 0.0001 Å
• c: 20.58063 ± 0.00017 Å
• α: 90°
• β: 98.4293 ± 0.0007°
• γ: 90°
• Cell volume: 2775.5 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes