Information card for entry 4033020

Structure parameters

• Formula: C20 H18 Cl N O
• Calculated formula: C20 H18 Cl N O
• SMILES: Clc1ccc(cc1)c1c(c2ccc(cc2)C)c([nH]c1C)C(=O)C
• Title of publication: MeOTf-Mediated Annulation of Alkylnitriles and Arylalkynes Leading to Polysubstituted NH-Pyrroles.
• Authors of publication: Liu, Yu; Yi, Xiangli; Luo, Xuewei; Xi, Chanjuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11391 - 11398
• a: 7.6298 ± 0.0015 Å
• b: 8.2139 ± 0.0016 Å
• c: 13.786 ± 0.003 Å
• α: 85.2 ± 0.03°
• β: 78.12 ± 0.03°
• γ: 89.03 ± 0.03°
• Cell volume: 842.5 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No