Information card for entry 7117511

Structure parameters

• Formula: C48 H39 N3 O3 S0
• Calculated formula: C48 H39 N3 O3
• SMILES: n1(c2c(c3n(c4c(c3c3n(c5c(c23)cc(OC)cc5)Cc2ccccc2)cc(OC)cc4)Cc2ccccc2)c2c1ccc(c2)OC)Cc1ccccc1
• Title of publication: Palladium-catalysed decarboxylative nitrile insertion via C-H activation or self-coupling of indole-2-carboxylic acids: a new route to indolocarbolines and triindoles
• Authors of publication: R. N. Prasad Tulichala; K. C. Kumara Swamy
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 12008
• a: 14.8372 ± 0.0017 Å
• b: 26.503 ± 0.003 Å
• c: 18.224 ± 0.002 Å
• α: 90°
• β: 96.42 ± 0.011°
• γ: 90°
• Cell volume: 7121.3 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No