Information card for entry 4022965

Structure parameters

• Formula: C37 H40 Cl N O4
• Calculated formula: C37 H40 Cl N O4
• SMILES: Clc1cccc(NC(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)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: 11.2204 ± 0.0018 Å
• b: 11.4675 ± 0.0019 Å
• c: 51.151 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6581.6 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No