Information card for entry 4032030

Structure parameters

• Formula: C27 H33 N3 O5
• Calculated formula: C27 H33 N3 O5
• SMILES: CC(C)N(C(C)C)C(=O)c1ccc([C@@H](c2ccccc2)[C@](C(=O)OC)(C(=O)OCC)CC#N)nc1
• Title of publication: Asymmetric Construction of Functionalized 1,2-Dihydropyridine and Pyridine Derivatives with Adjacent Stereocenters via a Unified Metal-Free Catalytic Approach.
• Authors of publication: Zou, Gong-Feng; Zhang, Shi-Qiang; Wang, Jia-Xin; Liao, Wei-Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5717 - 5725
• a: 7.74 ± 0.0015 Å
• b: 15.74 ± 0.003 Å
• c: 10.99 ± 0.002 Å
• α: 90°
• β: 90.17 ± 0.03°
• γ: 90°
• Cell volume: 1338.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No