Information card for entry 4021792

Structure parameters

• Formula: C18 H20 N2 O4 S
• Calculated formula: C18 H20 N2 O4 S
• SMILES: s1c(c(nc1N(C)C)c1ccc(cc1)C)/C(=C\C(=O)OC)C(=O)OC
• Title of publication: On the [2+2] Cycloaddition of 2-Aminothiazoles and Dimethyl Acetylenedicarboxylate. Experimental and Computational Evidence of a Thermal Disrotatory Ring Opening of Fused Cyclobutenes
• Authors of publication: Mateo Alajarín; José Cabrera; Aurelia Pastor; Pilar Sánchez-Andrada; Delia Bautista
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 5328 - 5339
• a: 8.6472 ± 0.0006 Å
• b: 12.6628 ± 0.0008 Å
• c: 15.9518 ± 0.0011 Å
• α: 90°
• β: 95.773 ± 0.002°
• γ: 90°
• Cell volume: 1737.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0342
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No