Information card for entry 7108632

Structure parameters

• Formula: C29 H21 N O
• Calculated formula: C29 H21 N O
• SMILES: o1c(c2ccccc2)cc2c1ccc(c2n1c2ccccc2cc1c1ccccc1)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: 9.856 ± 0.007 Å
• b: 10.337 ± 0.007 Å
• c: 12.127 ± 0.008 Å
• α: 110.153 ± 0.009°
• β: 113.335 ± 0.009°
• γ: 91.558 ± 0.009°
• Cell volume: 1045.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No