Information card for entry 4034910

Structure parameters

• Formula: C17 H13 N3 O
• Calculated formula: C17 H13 N3 O
• SMILES: N(c1ccc(cc1)C#N)C(=O)c1n(c2c(c1)cccc2)C
• 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: 16.2541 ± 0.0013 Å
• b: 5.099 ± 0.0003 Å
• c: 16.9467 ± 0.0011 Å
• α: 90°
• β: 96.534 ± 0.003°
• γ: 90°
• Cell volume: 1395.41 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No