Information card for entry 4036813

Structure parameters

• Formula: C25 H25 N O5
• Calculated formula: C25 H25 N O5
• SMILES: O1C2=C([C@H]([C@@H](NC(=O)c3ccccc3)C1=O)c1c(OC)cccc1)C(=O)CC(C2)(C)C
• Title of publication: Diastereo- and Enantioselective Construction of the Hexahydrocoumarin Scaffold via an Organocatalytic Asymmetric [3 + 3] Cyclization.
• Authors of publication: Yang, Xue; Zhang, Yu-Chen; Zhu, Qiu-Ning; Tu, Man-Su; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5056 - 5065
• a: 9.467 ± 0.0001 Å
• b: 9.0299 ± 0.0001 Å
• c: 13.0503 ± 0.0002 Å
• α: 90°
• β: 110.756 ± 0.001°
• γ: 90°
• Cell volume: 1043.21 ± 0.02 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No