Information card for entry 7155859

Structure parameters

• Chemical name: (2S*,4R*)-2-methyl-4-(p-tolyl)-1,4-dihydro-2H-benzo-[f]isochromene (cis-(±)-2eD)
• Formula: C21 H20 O
• Calculated formula: C21 H20 O
• SMILES: O1[C@H](Cc2c([C@H]1c1ccc(cc1)C)ccc1ccccc21)C.O1[C@@H](Cc2c([C@@H]1c1ccc(cc1)C)ccc1ccccc21)C
• 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: 18.1842 ± 0.0002 Å
• b: 8.9542 ± 0.0001 Å
• c: 20.2236 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3292.91 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No