Information card for entry 2243370

Structure parameters

• Chemical name: 6-Benzoyl-3,5-diphenylcyclohex-2-en-1-one
• Formula: C25 H20 O2
• Calculated formula: C25 H20 O2
• SMILES: O=C1[C@@H]([C@H](CC(=C1)c1ccccc1)c1ccccc1)C(=O)c1ccccc1.O=C1[C@H]([C@@H](CC(=C1)c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 6-benzoyl-3,5-diphenylcyclohex-2-en-1-one
• Authors of publication: Naghiyev, Farid N.; Akkurt, Mehmet; Askerov, Rizvan K.; Mamedov, Ibrahim G.; Rzayev, Rovnag M.; Chyrka, Taras; Maharramov, Abel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 720 - 723
• a: 10.2365 ± 0.0004 Å
• b: 9.7989 ± 0.0004 Å
• c: 19.3759 ± 0.0008 Å
• α: 90°
• β: 103.333 ± 0.002°
• γ: 90°
• Cell volume: 1891.14 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes