Information card for entry 4021547

Structure parameters

• Formula: C25 H22 O
• Calculated formula: C25 H22 O
• SMILES: OC(c1c(c2cccc3ccccc23)cccc1)(Cc1ccccc1)C
• Title of publication: Stereodynamics and Edge-to-Face CH-π Aromatic Interactions in o-Phenethyl-Substituted Biaryls
• Authors of publication: W. Brian Jennings; Brid M. Farrell; John F. Malone
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2277 - 2282
• a: 10.563 ± 0.002 Å
• b: 9.546 ± 0.002 Å
• c: 19.385 ± 0.004 Å
• α: 90°
• β: 105.19 ± 0.03°
• γ: 90°
• Cell volume: 1886.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No