Information card for entry 4023243

Structure parameters

• Formula: C36 H28 Cl3 N7 O4 S
• Calculated formula: C36 H27 Cl3 N7 O4 S
• SMILES: s1c(nc2[C@H](N3NC(=O)N(C3=O)c3ccccc3)[C@H](N3N(C(=O)N(C3=O)c3ccccc3)c12)[C@@H](C)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.s1c(nc2[C@@H](N3NC(=O)N(C3=O)c3ccccc3)[C@@H](N3N(C(=O)N(C3=O)c3ccccc3)c12)[C@H](C)c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Polar Hetero-Diels-Alder Reactions of 4-Alkenylthiazoles with 1,2,4-Triazoline-3,5-diones: An Experimental and Computational Study
• Authors of publication: Mateo Alajarín; José Cabrera; Aurelia Pastor; Pilar Sánchez-Andrada; Delia Bautista
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 963 - 973
• a: 11.6653 ± 0.0006 Å
• b: 12.9166 ± 0.0007 Å
• c: 13.235 ± 0.0007 Å
• α: 81.004 ± 0.002°
• β: 87.258 ± 0.002°
• γ: 67.033 ± 0.002°
• Cell volume: 1813.34 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1612
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.2868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No