Information card for entry 7116228

Structure parameters

• Chemical name: (S)-2-([1,1'-biphenyl]-2-yl(1H-indol-3-yl)methyl)-4-methoxyphenol
• Formula: C28 H23 N O2
• Calculated formula: C28 H23 N O2
• SMILES: Oc1c([C@H](c2c[nH]c3c2cccc3)c2c(cccc2)c2ccccc2)cc(OC)cc1
• Title of publication: Chiral Brønsted acid-catalyzed Friedel-Crafts alkylation of electron-rich arenes with in situ-generated ortho-quinone methides: highly enantioselective synthesis of diarylindolylmethanes and triarylmethanes.
• Authors of publication: Saha, Satyajit; Alamsetti, Santosh Kumar; Schneider, Christoph
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1461 - 1464
• a: 9.4323 ± 0.0001 Å
• b: 10.403 ± 0.0001 Å
• c: 21.195 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2079.74 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No