Information card for entry 7108633

Structure parameters

• Formula: C35 H27 N3 O2 S
• Calculated formula: C35 H27 N3 O2 S
• SMILES: S(=O)(=O)(n1c2ccc(c(n3c(nc4ccccc34)c3ccccc3)c2cc1c1ccccc1)C)c1ccc(cc1)C
• 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: 9.853 ± 0.005 Å
• b: 11.525 ± 0.006 Å
• c: 14.101 ± 0.007 Å
• α: 66.162 ± 0.006°
• β: 86.923 ± 0.007°
• γ: 77.351 ± 0.006°
• Cell volume: 1428 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No