Information card for entry 4127806

Structure parameters

• Formula: C27 H35 N O4
• Calculated formula: C27 H35 N O4
• SMILES: O=N(=O)c1ccc(cc1)C(=O)OCC1=C[C@@]23[C@@]4(C1)[C@@H]2[C@@H](CC[C@H]4[C@@H](CC[C@@H]3C(C)C)C)C
• 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: 16.7996 ± 0.0008 Å
• b: 7.775 ± 0.0003 Å
• c: 19.4691 ± 0.001 Å
• α: 90°
• β: 103.809 ± 0.005°
• γ: 90°
• Cell volume: 2469.5 ± 0.2 ų
• Cell temperature: 179.98 ± 0.13 K
• Ambient diffraction temperature: 179.98 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No