Information card for entry 4130832

Structure parameters

• Common name: KK2-168
• Chemical name: sarpong124
• Formula: C23 H29 N O5
• Calculated formula: C23 H29 N O5
• SMILES: [C@@]12(CC[C@H]([C@]34[C@H]5C[C@@H]6[C@@]7(C(=O)[C@@]5([C@H](C[C@@H]13)[C@@H]4N(C2)C(=O)OC)C=C6)CO7)OC)C.[C@]12(CC[C@@H]([C@@]34[C@@H]5C[C@H]6[C@]7(C(=O)[C@]5([C@@H](C[C@H]13)[C@H]4N(C2)C(=O)OC)C=C6)CO7)OC)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: 6.7971 ± 0.0003 Å
• b: 17.5258 ± 0.0008 Å
• c: 8.2107 ± 0.0003 Å
• α: 90°
• β: 91.635 ± 0.002°
• γ: 90°
• Cell volume: 977.7 ± 0.07 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: 0.0252
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No