Information card for entry 4022964

Structure parameters

• Formula: C26 H22 Cl N O2
• Calculated formula: C26 H22 Cl N O2
• SMILES: Clc1cccc(N)c1c1c(OC)cccc1C(O)(c1ccccc1)c1ccccc1
• Title of publication: Diels-Alder Approach to Tetra-ortho-Substituted Biaryls Employing Propargylic Tertiary Alcohols as Dienophiles
• Authors of publication: Bradley O. Ashburn; Rich G. Carter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10220 - 10223
• a: 11.0544 ± 0.0018 Å
• b: 11.8606 ± 0.0019 Å
• c: 16.316 ± 0.003 Å
• α: 90°
• β: 108.798 ± 0.002°
• γ: 90°
• Cell volume: 2025.2 ± 0.6 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: 0.0486
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No