Information card for entry 7134589

Structure parameters

• Formula: C25 H23 N O3 S
• Calculated formula: C25 H23 N O3 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: 13.6274 ± 0.0004 Å
• b: 13.9439 ± 0.0004 Å
• c: 22.4596 ± 0.0007 Å
• α: 90°
• β: 99.933 ± 0.001°
• γ: 90°
• Cell volume: 4203.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No