Information card for entry 1547738

Structure parameters

• Formula: C21 H27 N O4
• Calculated formula: C21 H27 N O4
• SMILES: O=C(OCC)C1=C(N[C@@]2([C@](C1)(C[C@@H]2c1ccccc1)C(=O)OCC)C)C.O=C(OCC)C1=C(N[C@]2([C@@](C1)(C[C@H]2c1ccccc1)C(=O)OCC)C)C
• Title of publication: Intermolecular [2 + 2] Cycloaddition of 1,4-Dihydropyridines with Olefins via Energy Transfer.
• Authors of publication: Wang, Chengfeng; Lu, Zhan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5888 - 5891
• a: 8.5401 ± 0.0006 Å
• b: 11.6431 ± 0.0012 Å
• c: 19.9467 ± 0.0016 Å
• α: 90°
• β: 98.271 ± 0.007°
• γ: 90°
• Cell volume: 1962.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.1099
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No