Information card for entry 7061588

Structure parameters

• Formula: C19 H18 O
• Calculated formula: C19 H18 O
• SMILES: O=C1c2c([C@H]3c4c([C@H](C3)C1)c(ccc4C)C)cccc2.O=C1c2c([C@@H]3c4c([C@@H](C3)C1)c(ccc4C)C)cccc2
• 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: 7.8475 ± 0.0004 Å
• b: 16.8287 ± 0.0007 Å
• c: 11.1852 ± 0.0005 Å
• α: 90°
• β: 106.026 ± 0.005°
• γ: 90°
• Cell volume: 1419.75 ± 0.12 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: 0.0815
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1848
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No