Information card for entry 1555662

Structure parameters

• Formula: C19 H13 Cl N2
• Calculated formula: C19 H13 Cl N2
• SMILES: Clc1ccc(c2c(n3c(c4ccccc4CC3)c2)C#N)cc1
• Title of publication: The Synthesis of Multisubstituted Pyrroles via a Copper-Catalyzed Tandem Three-Component Reaction.
• Authors of publication: Mou, Xue-Qing; Xu, Zheng-Liang; Xu, Li; Wang, Shao-Hua; Zhang, Bang-Hong; Zhang, Di; Wang, Jie; Liu, Wei-Ting; Bao, Wen
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 4032 - 4035
• a: 4.0802 ± 0.0008 Å
• b: 11.717 ± 0.003 Å
• c: 15.719 ± 0.003 Å
• α: 92.244 ± 0.018°
• β: 94.916 ± 0.016°
• γ: 98.11 ± 0.018°
• Cell volume: 740.2 ± 0.3 ų
• Cell temperature: 293.64 ± 0.1 K
• Ambient diffraction temperature: 293.64 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0959
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No