Information card for entry 1512238

Structure parameters

• Formula: C30 H32 N4
• Calculated formula: C30 H32 N4
• SMILES: N#Cc1c(N)n(c(c1c1ccc(cc1)C)N(Cc1ccccc1)Cc1ccccc1)C(C)(C)C
• Title of publication: Highly Efficient Chemoselective Synthesis of Polysubstituted Pyrroles via Isocyanide-Based Multicomponent Domino Reaction.
• Authors of publication: Wang, Xiang; Xu, Xiao-Ping; Wang, Shun-Yi; Zhou, Weiqun; Ji, Shun-Jun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 4246 - 4249
• a: 18.969 ± 0.005 Å
• b: 13.405 ± 0.003 Å
• c: 10.267 ± 0.003 Å
• α: 90°
• β: 95.745 ± 0.008°
• γ: 90°
• Cell volume: 2597.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No