Information card for entry 1517373

Structure parameters

• Formula: C31 H50.5 N0.5 O4.5
• Calculated formula: C31 H49.5 N0.5 O4.5
• SMILES: O.OC(=O)CC[C@@]12[C@H](C(=C)C)CC[C@@H]3[C@@]1(C2)CC[C@]1([C@]3(CC[C@@H]1[C@@H]1CO[C@H](CC1)C(O)(C)C)C)C.N#CC
• Title of publication: Lithocarpic Acids A-N, 3,4-seco-Cycloartane Derivatives from the Cupules of Lithocarpus polystachyus.
• Authors of publication: Wang, Hongmin; Ning, Ruonan; Shen, Yu; Chen, Zhenhua; Li, Jinlong; Zhang, Rujun; Leng, Ying; Zhao, Weimin
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 1910
• a: 16.5653 ± 0.0002 Å
• b: 7.6049 ± 0.0001 Å
• c: 23.1068 ± 0.0003 Å
• α: 90°
• β: 98.408 ± 0.001°
• γ: 90°
• Cell volume: 2879.65 ± 0.06 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No