Information card for entry 4131633

Structure parameters

• Common name: kk4_124_4
• Formula: C22 H29 N O5
• Calculated formula: C22 H29 N O5
• SMILES: COC(=O)N1C[C@H]2CC[C@H]([C@]34[C@H]2C[C@H]([C@H]13)[C@@]12[C@@H]4C[C@@H]1C(=O)C=C(C2)OC)OC.COC(=O)N1C[C@@H]2CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@]12[C@H]4C[C@H]1C(=O)C=C(C2)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: 11.9228 ± 0.0011 Å
• b: 18.502 ± 0.0017 Å
• c: 8.6469 ± 0.0008 Å
• α: 90°
• β: 94.417 ± 0.003°
• γ: 90°
• Cell volume: 1901.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No