Information card for entry 7159562

Structure parameters

• Chemical name: 2-Benzyl-3-phenyl-4-(phenylethynyl)-5-(thiophen-2-yl)-1H-pyrrole
• Formula: C29 H21 N S
• Calculated formula: C29 H21 N S
• Title of publication: Assembly of spirocyclic pyrazolone-pyrrolo[4,3,2-<i>de</i>]quinoline skeleton <i>via</i> cascade [1,5] hydride transfer/cyclization by C(sp³)-H functionalization.
• Authors of publication: Xie, Xin; Huang, He; Fan, Yu; Luo, Yuan; Pang, Qiwen; Li, Xiang; Huang, Wei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 36
• Pages of publication: 7300 - 7304
• a: 9.131 ± 0.0004 Å
• b: 8.5709 ± 0.0003 Å
• c: 13.8389 ± 0.0005 Å
• α: 90°
• β: 91.507 ± 0.002°
• γ: 90°
• Cell volume: 1082.67 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No