Information card for entry 7160135

Structure parameters

• Formula: C16 H20 N2 O2 S
• Calculated formula: C16 H20 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: 11.5953 ± 0.0002 Å
• b: 11.3 ± 0.0002 Å
• c: 24.7099 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3237.66 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No