Information card for entry 4023680

Structure parameters

• Formula: C16 H14 Cl N O4
• Calculated formula: C16 H14 Cl N O4
• SMILES: Clc1c(C2=C[C@@H]3[C@H]2C=C(CC3)C(=O)OC)c(N(=O)=O)ccc1.Clc1c(C2=C[C@H]3[C@@H]2C=C(CC3)C(=O)OC)c(N(=O)=O)ccc1
• Title of publication: Diels-Alder Approach to Biaryls: Elucidation of Competing Tandem [2+2] Cycloaddition/[1,3] Sigmatropic Shift Pathway
• Authors of publication: Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7305 - 7309
• a: 8.6134 ± 0.0006 Å
• b: 11.1359 ± 0.0008 Å
• c: 15.6652 ± 0.0011 Å
• α: 90°
• β: 101.279 ± 0.001°
• γ: 90°
• Cell volume: 1473.55 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No