Information card for entry 4131632

Structure parameters

• Common name: SKI-138C
• Chemical name: sarpong86
• Formula: C22 H29 N O4
• Calculated formula: C22 H29 N O4
• SMILES: C1[C@@H]2CC[C@@H]([C@]34[C@H]5C[C@@]6(C=C[C@@H]6C=C5[C@H]([C@H]3N1C(=O)OC)C[C@H]24)OC)OC.C1[C@H]2CC[C@H]([C@@]34[C@@H]5C[C@]6(C=C[C@H]6C=C5[C@@H]([C@@H]3N1C(=O)OC)C[C@@H]24)OC)OC
• Title of publication: A Unifying Synthesis Approach to the C₁₈-, C₁₉-, and C₂₀-Diterpenoid Alkaloids.
• Authors of publication: Kou, Kevin G. M.; Kulyk, Svitlana; Marth, Christopher J.; Lee, Jack C.; Doering, Nicolle A.; Li, Beryl X.; Gallego, Gary M.; Lebold, Terry P.; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 39
• Pages of publication: 13882 - 13896
• a: 7.086 ± 0.0005 Å
• b: 16.5585 ± 0.001 Å
• c: 32.23 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3781.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No