Information card for entry 7117508

Structure parameters

• Formula: C20 H17 N3 O0
• Calculated formula: C20 H17 N3
• SMILES: n1(c2c(c3c1c1c4c(n(c1nc3C)C)cccc4)cccc2)C
• 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: 17.0546 ± 0.0009 Å
• b: 5.5978 ± 0.0002 Å
• c: 16.1901 ± 0.0006 Å
• α: 90°
• β: 105.328 ± 0.004°
• γ: 90°
• Cell volume: 1490.66 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0927
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No