Information card for entry 1512201

Structure parameters

• Formula: C47 H29 Cl3 N4
• Calculated formula: C47 H29 Cl3 N4
• SMILES: ClC(Cl)Cl.[nH]1c2ccccc2c2c(c(c3ccccc3c12)C#N)c1ccccc1
• Title of publication: Synthesis of 3-Acyl-2-arylindole via Palladium-catalyzed Isocyanide Insertion and Oxypalladation of Alkyne
• Authors of publication: Nanjo, Takeshi; Yamamoto, Sho; Tsukano, Chihiro; Takemoto, Yoshiji
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3754
• a: 7.366 ± 0.0012 Å
• b: 16.75 ± 0.003 Å
• c: 17.108 ± 0.003 Å
• α: 64.891 ± 0.004°
• β: 81.409 ± 0.004°
• γ: 78.963 ± 0.004°
• Cell volume: 1870.5 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No