Information card for entry 1508741

Structure parameters

• Formula: C16 H12 O
• Calculated formula: C16 H12 O
• SMILES: O1[C@H]2c3ccccc3C=C[C@H]2c2ccccc12.O1[C@@H]2c3ccccc3C=C[C@@H]2c2ccccc12
• Title of publication: One-pot synthesis of chiral dihydrobenzofuran framework via Rh/Pd catalysis.
• Authors of publication: Tsui, Gavin Chit; Tsoung, Jennifer; Dougan, Patrick; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5542 - 5545
• a: 7.8632 ± 0.0007 Å
• b: 8.0168 ± 0.0007 Å
• c: 9.6863 ± 0.0008 Å
• α: 84.791 ± 0.004°
• β: 68.814 ± 0.004°
• γ: 76.694 ± 0.004°
• Cell volume: 554.03 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No