Information card for entry 4130829

Structure parameters

• Common name: KK3-106-3
• Chemical name: sarpong132
• Formula: C22 H27 N O4
• Calculated formula: C22 H27 N O4
• SMILES: [C@]1(CCC=C2[C@@H]3C[C@H]4[C@]5(C(=O)[C@]3([C@@H](C[C@H]12)C=O)C=C4)CO5)(C)CNC(=O)C.[C@@]1(CCC=C2[C@H]3C[C@@H]4[C@@]5(C(=O)[C@@]3([C@H](C[C@@H]12)C=O)C=C4)CO5)(C)CNC(=O)C
• Title of publication: Syntheses of Denudatine Diterpenoid Alkaloids: Cochlearenine, N-Ethyl-1α-hydroxy-17-veratroyldictyzine, and Paniculamine.
• Authors of publication: Kou, Kevin G. M.; Li, Beryl X.; Lee, Jack C.; Gallego, Gary M.; Lebold, Terry P.; DiPasquale, Antonio G.; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 34
• Pages of publication: 10830 - 10833
• a: 9.5745 ± 0.0006 Å
• b: 17.2047 ± 0.0012 Å
• c: 12.0212 ± 0.0008 Å
• α: 90°
• β: 103.504 ± 0.003°
• γ: 90°
• Cell volume: 1925.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No