Information card for entry 4127802

Structure parameters

• Formula: C22 H31 N O4
• Calculated formula: C22 H31 N O4
• SMILES: O([C@@H]1C[C@H](CC/C(=C/CC[C@H]1C)C)C(C)C)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Scalable Total Synthesis of (-)-Vinigrol.
• Authors of publication: Yu, Xuerong; Xiao, Lianghong; Wang, Zechun; Luo, Tuoping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3440 - 3443
• a: 7.80152 ± 0.00017 Å
• b: 15.1999 ± 0.0004 Å
• c: 16.6629 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1975.93 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No