Information card for entry 1566793

Structure parameters

• Chemical name: (S)-3-Methyl-2-(phenyl(thiophen-3-yl)methyl)-1H-indole
• Formula: C20 H17 N S
• Calculated formula: C20 H17 N S
• Title of publication: Organocatalytic Discrimination of Non-Directing Aryl and Heteroaryl Groups: Enantioselective Synthesis of Bioactive Indole-Containing Triarylmethanes
• Authors of publication: Yan, Qiaolin; Duan, Meng; Chen, Cien; Deng, Zhiqin; Wu, Mandi; Yu, Peiyuan; He, Ming-Liang; Zhu, Guangyu; Houk, Kendall N.; Sun, Jianwei
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 8.4366 ± 0.0004 Å
• b: 8.5299 ± 0.0004 Å
• c: 11.8199 ± 0.0006 Å
• α: 103.482 ± 0.004°
• β: 103.756 ± 0.004°
• γ: 102.858 ± 0.004°
• Cell volume: 767.86 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No