Information card for entry 1506080

Structure parameters

• Formula: C28 H26 F N O2
• Calculated formula: C28 H26 F N O2
• SMILES: Fc1ccc(C2N(C=C(C=C2C(=O)OCC)C)C(c2ccccc2)c2ccccc2)cc1
• Title of publication: Synthesis of 1,2-dihydropyridines using vinyloxiranes as masked dienolates in imino-aldol reactions.
• Authors of publication: Brunner, Bernhard; Stogaitis, Nicole; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3473 - 3476
• a: 9.1635 ± 0.0003 Å
• b: 18.2658 ± 0.0009 Å
• c: 13.7298 ± 0.0006 Å
• α: 90°
• β: 100.675 ± 0.002°
• γ: 90°
• Cell volume: 2258.3 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No