Information card for entry 4130586

Structure parameters

• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: O1C(=C([C@@H](C(=C1C)C(=O)OC)c1ccccc1)C#N)c1ccccc1
• Title of publication: Amine-Catalyzed Asymmetric (3 + 3) Annulations of β'-Acetoxy Allenoates: Enantioselective Synthesis of 4H-Pyrans.
• Authors of publication: Ni, Chunjie; Tong, Xiaofeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7872 - 7875
• a: 8.572 ± 0.0001 Å
• b: 11.0335 ± 0.0001 Å
• c: 17.8845 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1691.5 ± 0.03 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0282
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No