Information card for entry 1547737

Structure parameters

• Formula: C27 H31 N O4
• Calculated formula: C27 H31 N O4
• SMILES: O=C(OCC)[C@@]12[C@](NC(=C([C@@H]2c2ccccc2)C(=O)OCC)C)([C@H](c2ccccc2)C1)C.O=C(OCC)[C@]12[C@@](NC(=C([C@H]2c2ccccc2)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: 12.1961 ± 0.0013 Å
• b: 9.8018 ± 0.0011 Å
• c: 19.978 ± 0.002 Å
• α: 90°
• β: 97.063 ± 0.011°
• γ: 90°
• Cell volume: 2370.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No