Information card for entry 1572560

Structure parameters

• Formula: C31 H27 N O3 S
• Calculated formula: C31 H27 N O3 S
• SMILES: S(=O)(=O)(N(C1=C(c2ccccc2)C2CC1(C(=O)c1ccc3c(cccc3)c1)C2)C)c1ccc(cc1)C
• 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; Chandra Das, Rohan; Biju, Akkattu T.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 39
• Pages of publication: 16243 - 16249
• 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