Information card for entry 1572560

Structure parameters

• Formula: C31 H27 N O3 S
• Calculated formula: C31 H27 N O3 S
• Title of publication: Lewis acid-catalyzed (3+2) annulation of bicyclobutanes with ynamides: Access to 2-amino bicyclo[2.1.1]hexenes
• Authors of publication: Sarkar, Deeptanu; Deswal, Shiksha; Das, Rohan Chandra; Biju, Akkattu T.
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 6.8078 ± 0.0018 Å
• b: 31.102 ± 0.008 Å
• c: 12.122 ± 0.003 Å
• α: 90°
• β: 99.747 ± 0.008°
• γ: 90°
• Cell volume: 2529.6 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0475
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No