Information card for entry 7160137

Structure parameters

• Formula: C19 H18 N2 O2 S
• Calculated formula: C19 H18 N2 O2 S
• Title of publication: [3+2] Annulation of 2-(phenacylethylidene)cyclobutanones with thioureas for the preparation of cyclobutane-fused imidazolidine-2-thiones and thiazolidine-2-imines
• Authors of publication: Barranco, Stefano; Pagnanini, Alessio; Cuccu, Federico; Caboni, P.; Guillot, Régis; Aitken, David J.; Frongia, Angelo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 14.3538 ± 0.0002 Å
• b: 29.2862 ± 0.0004 Å
• c: 7.7791 ± 0.0001 Å
• α: 90°
• β: 94.168 ± 0.001°
• γ: 90°
• Cell volume: 3261.44 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0863
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.283
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No