Information card for entry 4129630

Structure parameters

• Formula: C35 H41 N O8
• Calculated formula: C35 H41 N O8
• SMILES: O(C1(OC)C(=O)[C@]23C(=C[C@@H]1C[C@@H]3c1ccc(OC)cc1)[C@@]1([C@H](C([C@@H](OC(=O)c3ccc(N(=O)=O)cc3)CC1)(C)C)CC2)C)C.O(C1(OC)C(=O)[C@@]23C(=C[C@H]1C[C@H]3c1ccc(OC)cc1)[C@]1([C@@H](C([C@H](OC(=O)c3ccc(N(=O)=O)cc3)CC1)(C)C)CC2)C)C
• Title of publication: Total Synthesis of Atisane-Type Diterpenoids: Application of Diels-Alder Cycloadditions of Podocarpane-Type Unmasked ortho-Benzoquinones.
• Authors of publication: Song, Liqiang; Zhu, Guili; Liu, Yongjiang; Liu, Bo; Qin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13706 - 13714
• a: 18.9567 ± 0.0008 Å
• b: 7.1117 ± 0.0003 Å
• c: 25.0982 ± 0.0011 Å
• α: 90°
• β: 108.936 ± 0.005°
• γ: 90°
• Cell volume: 3200.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0983
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No