Information card for entry 1554316

Structure parameters

• Formula: C32 H31 N O5
• Calculated formula: C32 H31 N O5
• SMILES: O[C@H]1[C@@](C#N)([C@@H](c2ccccc2)[C@H](c2cccc(OC)c2)c2occc12)C(=O)c1ccccc1.OC(C)C
• Title of publication: Asymmetric [4 + 2] cycloadditions with 3-furfural derivatives and α-cyano-α,β-unsaturated ketones
• Authors of publication: Duan, Chuan-Qi; He, Xiao-Long; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 13
• Pages of publication: 2057
• a: 10.1535 ± 0.0002 Å
• b: 10.5316 ± 0.0002 Å
• c: 25.565 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2733.73 ± 0.1 ų
• Cell temperature: 297.6 ± 0.8 K
• Ambient diffraction temperature: 297.6 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0435
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No