Information card for entry 7061587

Structure parameters

• Formula: C25 H24 O
• Calculated formula: C25 H24 O
• SMILES: O=C(c1ccccc1)C[C@H]1c2c(c(C)c(cc2)C)[C@@H](c2ccccc2)C1.O=C(c1ccccc1)C[C@@H]1c2c(c(C)c(cc2)C)[C@H](c2ccccc2)C1
• 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: 9.4843 ± 0.0007 Å
• b: 5.6568 ± 0.0006 Å
• c: 34.252 ± 0.003 Å
• α: 90°
• β: 96.212 ± 0.008°
• γ: 90°
• Cell volume: 1826.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1501
• Residual factor for significantly intense reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.3563
• Weighted residual factors for all reflections included in the refinement: 0.3642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No