Information card for entry 4032073

Structure parameters

• Common name: 1,2-bis(2-phenyl-1H-indol-3-yl)ethyne_1a
• Formula: C19 H18 N O2
• Calculated formula: C19 H18 N O2
• Title of publication: Synthesis of 1,2-Bis(2-aryl-1H-indol-3-yl)ethynes via 5-exo-Digonal Double Cyclization Reactions of 1,4-Bis(2-isocyanophenyl)buta-1,3-diyne with Aryl Grignard Reagents.
• Authors of publication: Ishikawa, Rino; Iwasawa, Ryosuke; Takiyama, Yuichiro; Yamauchi, Tomokazu; Iwanaga, Tetsuo; Takezaki, Makoto; Watanabe, Motonori; Teramoto, Naozumi; Shimasaki, Toshiaki; Shibata, Mitsuhiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 652 - 663
• a: 7.0004 ± 0.001 Å
• b: 21.017 ± 0.003 Å
• c: 10.9249 ± 0.0017 Å
• α: 90 ± 0.0015°
• β: 100.084 ± 0.0016°
• γ: 90 ± 0.0015°
• Cell volume: 1582.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No