Information card for entry 4033342

Structure parameters

• Chemical name: 18,19-di-O-acetyl-18,19-epoxy-6-hydroxy-2-(2?-methylbutanoyloxy)cleroda-3,13(16),14-triene
• Formula: C29 H42 O8
• Calculated formula: C29 H42 O8
• SMILES: O([C@@H]1O[C@H](OC(=O)C)C2=C[C@H](OC(=O)[C@H](CC)C)C[C@@H]3[C@]12[C@@H](O)C[C@H]([C@]3(CCC(=C)C=C)C)C)C(=O)C
• Title of publication: Corymbulosins I-W, Cytotoxic Clerodane Diterpenes from the Bark of Laetia corymbulosa.
• Authors of publication: Aimaiti, Simayijiang; Suzuki, Airi; Saito, Yohei; Fukuyoshi, Shuichi; Goto, Masuo; Miyake, Katsunori; Newman, David J.; O'Keefe, Barry R; Lee, Kuo-Hsiung; Nakagawa-Goto, Kyoko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 951 - 963
• a: 10.5837 ± 0.0013 Å
• b: 10.5837 ± 0.0013 Å
• c: 52.904 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5926 ± 1.1 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No