Information card for entry 7061586

Structure parameters

• Formula: C23 H20 O
• Calculated formula: C23 H20 O
• SMILES: C(c1ccccc1)(c1ccccc1)C/C=C/C(=O)c1ccccc1
• Title of publication: Reactions of linear conjugated dienone structures with arenes under superelectrophilic activation conditions. An experimental and theoretical study of intermediate multicentered electrophilic species
• Authors of publication: Kochurin, Matvei A.; Ismagilova, Alina R.; Zakusilo, Dmitriy N.; Khoroshilova, Olesya V.; Boyarskaya, Irina A.; Vasilyev, Aleksander V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 12041 - 12053
• a: 5.7804 ± 0.0003 Å
• b: 8.8933 ± 0.0007 Å
• c: 16.351 ± 0.0011 Å
• α: 87.212 ± 0.006°
• β: 84.983 ± 0.005°
• γ: 89.862 ± 0.006°
• Cell volume: 836.34 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No