Information card for entry 1545719

Structure parameters

• Formula: C19 H12 N2
• Calculated formula: C19 H12 N2
• SMILES: c1cccc2cc(c3ccccc3c12)c1c(cc[nH]1)C#N
• Title of publication: One-Pot Synthesis of 3-Substituted 2-Arylpyrrole in Aqueous Media via Addition-Annulation of Arylboronic Acid and Substituted Aliphatic Nitriles.
• Authors of publication: Yousuf, Md; Adhikari, Susanta
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2214 - 2217
• a: 8.759 ± 0.004 Å
• b: 15.074 ± 0.007 Å
• c: 21.337 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2817 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No