Information card for entry 4022773

Structure parameters

• Formula: C35 H31 Cl4 N3 O4 S
• Calculated formula: C35 H31 Cl4 N3 O4 S
• SMILES: s1c2[C@@H]3C(=O)N(C(=O)[C@@H]3[C@@H]([C@@H]([C@@H]3C(=O)N(C(=O)C3)c3ccccc3)c2nc1C)c1ccc(cc1)C)c1ccccc1.C(Cl)Cl.C(Cl)Cl.s1c2[C@H]3C(=O)N(C(=O)[C@H]3[C@H]([C@H]([C@H]3C(=O)N(C(=O)C3)c3ccccc3)c2nc1C)c1ccc(cc1)C)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 13.266 ± 0.0006 Å
• b: 13.1031 ± 0.0006 Å
• c: 19.4948 ± 0.0009 Å
• α: 90°
• β: 93.459 ± 0.002°
• γ: 90°
• Cell volume: 3382.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No