Information card for entry 7160136

Structure parameters

• Formula: C20 H19 Cl3 N2 O2 S
• Calculated formula: C20 H19 Cl3 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: 11.028 ± 0.0014 Å
• b: 18.344 ± 0.002 Å
• c: 11.1908 ± 0.0013 Å
• α: 90°
• β: 108.215 ± 0.004°
• γ: 90°
• Cell volume: 2150.4 ± 0.4 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 6
• 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: 0.1044
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No