Information card for entry 1553740

Structure parameters

• Chemical name: 5-methyl-2-phenyl-1H-indole-1-carbonitrile
• Formula: C16 H13 N2
• Calculated formula: C16 H12 N2
• SMILES: n1(c(cc2cc(ccc12)C)c1ccccc1)C#N
• Title of publication: Silver(i) catalyzed intramolecular cyclization of N-(2-(alk-1-yn-1-yl))-1H-tetrazoles leading to the formation of N-cyano-2-substituted indoles under ambient conditions
• Authors of publication: Panaka, Sangeetha; Trivedi, Rajiv; Sony, T.; Prabhakar, S.; Raju Chowhan, L.
• Journal of publication: Org. Chem. Front.
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1574
• a: 25.555 ± 0.002 Å
• b: 14.1257 ± 0.0011 Å
• c: 6.8724 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No