Information card for entry 4130830

Structure parameters

• Common name: KK2-075
• Chemical name: sarpong121
• Formula: C25 H35 N O6
• Calculated formula: C25 H35 N O6
• SMILES: [C@@]12([C@H]3C[C@@H]4[C@]56C([C@]7([C@H](C[C@H]5[C@@]3([C@H](CC1)OC)[C@@H]4N(C2)C(=O)OC)C=C6)CO7)(OC)OC)C.[C@]12([C@@H]3C[C@H]4[C@@]56C([C@@]7([C@@H](C[C@@H]5[C@]3([C@@H](CC1)OC)[C@H]4N(C2)C(=O)OC)C=C6)CO7)(OC)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: 23.9341 ± 0.0008 Å
• b: 11.7122 ± 0.0004 Å
• c: 16.9699 ± 0.0005 Å
• α: 90°
• β: 109.488 ± 0.002°
• γ: 90°
• Cell volume: 4484.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No