Information card for entry 1506079

Structure parameters

• Formula: C28 H25 Cl2 N O2
• Calculated formula: C28 H25 Cl2 N O2
• SMILES: Clc1c(C2N(C=C(C=C2C(=O)OCC)C)C(c2ccccc2)c2ccccc2)ccc(Cl)c1
• 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: 8.8645 ± 0.0002 Å
• b: 24.7243 ± 0.0008 Å
• c: 11.4315 ± 0.0003 Å
• α: 90°
• β: 107.699 ± 0.0017°
• γ: 90°
• Cell volume: 2386.84 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0837
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No