Information card for entry 7108631

Structure parameters

• Formula: C39 H35 N2 O2 S
• Calculated formula: C39 H35 N2 O2 S
• Title of publication: Accessing N-heteroarylated indoles and benzimidazoles from 2-alkynyl cyclohexadienimines and cyclohexadienones through metal-catalyzed tandem reactions
• Authors of publication: Min Yang; Jie Tang; Renhua Fan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11775
• a: 17.111 ± 0.013 Å
• b: 9.641 ± 0.007 Å
• c: 20.781 ± 0.016 Å
• α: 90°
• β: 99.619 ± 0.01°
• γ: 90°
• Cell volume: 3380 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0854
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No