Information card for entry 7155076

Structure parameters

• Formula: C31 H22 N2 O2
• Calculated formula: C31 H22 N2 O2
• SMILES: n12c(c3c(n(c4c3cccc4)Cc3ccccc3)c2=O)c(c2c1ccc(OC)c2)c1ccccc1
• Title of publication: Reactivity of alkynylindole-2-carboxamides in [Pd]-catalysed C-H activation and phase transfer catalysis: formation of pyrrolo-diindolones vs. β-carbolinones.
• Authors of publication: Tulichala, R. N. Prasad; Swamy, K. C. Kumara
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 4519 - 4533
• a: 9.4276 ± 0.0005 Å
• b: 11.2761 ± 0.0009 Å
• c: 11.6981 ± 0.001 Å
• α: 112.674 ± 0.008°
• β: 90.151 ± 0.005°
• γ: 96.976 ± 0.005°
• Cell volume: 1137.32 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No