Information card for entry 4034911

Structure parameters

• Formula: C26 H21 N3 O2
• Calculated formula: C26 H21 N3 O2
• SMILES: O=C1N(c2ccc(OC)cc2)c2c(c3c1n(c1c3cccc1)C)c1c(n2C)cccc1
• Title of publication: Palladium-Catalyzed Decarboxylative ortho-Amidation of Indole-3-carboxylic Acids with Isothiocyanates Using Carboxyl as a Deciduous Directing Group.
• Authors of publication: Tulichala, R. N. Prasad; Shankar, Mallepalli; Swamy, K. C. Kumara
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4375 - 4383
• a: 17.005 ± 0.003 Å
• b: 15.917 ± 0.002 Å
• c: 30.298 ± 0.005 Å
• α: 90°
• β: 99.023 ± 0.003°
• γ: 90°
• Cell volume: 8099 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1129
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No