Information card for entry 7160894

Structure parameters

• Chemical name: 3a
• Formula: C25 H22 O
• Calculated formula: C25 H22 O
• Title of publication: Selective synthesis of 4,5-dihydropyrenes by a Brønsted acid-catalyzed cyclization cascade of biphenyl-embedded enynes.
• Authors of publication: Tostado, Jaime; Sánchez-Jiménez, Lucía; Fernández-Rodríguez, Manuel A
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• a: 10.4038 ± 0.0001 Å
• b: 9.6133 ± 0.0001 Å
• c: 18.9014 ± 0.0003 Å
• α: 90°
• β: 103.19 ± 0.001°
• γ: 90°
• Cell volume: 1840.55 ± 0.04 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 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: 0.0675
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No