Information card for entry 7134588

Structure parameters

• Formula: C25 H21 N O2 S
• Calculated formula: C25 H21 N O2 S
• Title of publication: Lewis acid-catalyzed intramolecular cyclization of 7-alkynylcycloheptatrienes with carbonyls: access to 3,4-disubstituted 2,5-dihydropyrroles
• Authors of publication: Huang, Xiang; Yang, Jin-Ming
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 53
• Pages of publication: 9686 - 9689
• a: 5.1889 ± 0.0001 Å
• b: 17.9266 ± 0.0005 Å
• c: 21.5874 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2008.05 ± 0.09 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No