Information card for entry 1554267

Structure parameters

• Formula: C23 H32 O6
• Calculated formula: C23 H32 O6
• SMILES: C1(=C)CCC[C@@]23[C@@H]4C[C@@H]5[C@H]([C@@H]6[C@]([C@@H](C[C@H]12)OC3=O)([C@H]4[C@H]5OC)OC(C)(C)O6)OC.C1(=C)CCC[C@]23[C@H]4C[C@H]5[C@@H]([C@H]6[C@@]([C@H](C[C@@H]12)OC3=O)([C@@H]4[C@@H]5OC)OC(C)(C)O6)OC
• Title of publication: Total synthesis of C19-diterpenoid alkaloid: construction of a functionalized ABCDE-ring system
• Authors of publication: Liu, Mengchen; Cheng, Chuanxu; Xiong, Weiyan; Cheng, Hang; Wang, Jian-Li; Xu, Liang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1502
• a: 8.2403 ± 0.0004 Å
• b: 11.2635 ± 0.0005 Å
• c: 11.6154 ± 0.0007 Å
• α: 80.692 ± 0.004°
• β: 75.701 ± 0.005°
• γ: 83.849 ± 0.004°
• Cell volume: 1028.38 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No