Information card for entry 4130831

Structure parameters

• Common name: KK3-129-4
• Chemical name: sarpong133
• Formula: C22 H27 N O4
• Calculated formula: C22 H27 N O4
• SMILES: [C@]123[C@@H]4C[C@H]5[C@]6(C(=O)[C@]4([C@H]4C[C@@H]1[C@@](CC[C@@H]2O)(CN([C@@H]34)C(=O)C)C)C=C5)CO6.[C@@]123[C@H]4C[C@@H]5[C@@]6(C(=O)[C@@]4([C@@H]4C[C@H]1[C@](CC[C@H]2O)(CN([C@H]34)C(=O)C)C)C=C5)CO6
• 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: 6.7056 ± 0.0005 Å
• b: 19.1395 ± 0.0013 Å
• c: 14.5164 ± 0.001 Å
• α: 90°
• β: 98.255 ± 0.004°
• γ: 90°
• Cell volume: 1843.8 ± 0.2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No