Information card for entry 4022772

Structure parameters

• Formula: C23.5 H19.5 Cl2.5 N2 O2 S
• Calculated formula: C23.5 H19.5 Cl2.5 N2 O2 S
• Title of publication: Diels-Alder Reactions of 4-Alkenylthiazoles: A New Approach to Thiazole Functionalization
• Authors of publication: Mateo Alajarín; José Cabrera; Aurelia Pastor; Pilar Sánchez-Andrada; Delia Bautista
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2097 - 2105
• a: 6.6133 ± 0.0003 Å
• b: 19.6445 ± 0.0008 Å
• c: 16.8723 ± 0.0007 Å
• α: 90°
• β: 90.272 ± 0.002°
• γ: 90°
• Cell volume: 2191.94 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No