Information card for entry 1547735

Structure parameters

• Formula: C21 H27 N O4
• Calculated formula: C21 H27 N O4
• SMILES: O=C(OCC)[C@]12[C@@](NC(=C(C2)C(=O)OCC)C)([C@H](c2ccccc2)C1)C.O=C(OCC)[C@@]12[C@](NC(=C(C2)C(=O)OCC)C)([C@@H](c2ccccc2)C1)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: 9.9109 ± 0.0012 Å
• b: 17.7633 ± 0.0017 Å
• c: 10.9397 ± 0.0012 Å
• α: 90°
• β: 100.598 ± 0.011°
• γ: 90°
• Cell volume: 1893.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1393
• Weighted residual factors for all reflections included in the refinement: 0.1644
• 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