Information card for entry 1520573

Structure parameters

• Chemical name: 3,5-dimethyl-2-phenyl-4-(thiophen-2-yl)pyridine
• Formula: C17 H15 N S
• Calculated formula: C17 H15 N S
• SMILES: s1c(c2c(c(ncc2C)c2ccccc2)C)ccc1
• Title of publication: Modular Synthesis of Highly Substituted Pyridines via Enolate α-Alkenylation.
• Authors of publication: Hardegger, Leo A.; Habegger, Jacqueline; Donohoe, Timothy J.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3222 - 3225
• a: 6.1669 ± 0.0002 Å
• b: 12.182 ± 0.0003 Å
• c: 17.8605 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1341.77 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9323
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No