Information card for entry 7155858

Structure parameters

• Chemical name: (±)-4-(4-bromophenyl)-2,2,7,10-tetramethyl-1,4-dihydro-2H-benzo[f]isochromene (2dA)
• Formula: C23 H23 Br O
• Calculated formula: C23 H23 Br O
• SMILES: Brc1ccc(C2OC(Cc3c2ccc2c(ccc(c32)C)C)(C)C)cc1
• Title of publication: Electronic effects on a one-pot aromatization cascade involving alkynyl-Prins cyclization, Friedel–Crafts alkylation and dehydration to tricyclic benzo[f]isochromenes
• Authors of publication: Hinkle, Robert J.; Chen, Yuzhou; Nofi, Colleen P.; Lewis, Shane E.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 17.0425 ± 0.0003 Å
• b: 6.4551 ± 0.0001 Å
• c: 17.1404 ± 0.0003 Å
• α: 90°
• β: 95.917 ± 0.0006°
• γ: 90°
• Cell volume: 1875.59 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0245
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No