Information card for entry 1554823

Structure parameters

• Formula: C27 H40 O4
• Calculated formula: C27 H40 O4
• SMILES: OC(=O)CC[C@@]1(C2=C[C@H]3C(=C)[C@@H]([C@@H](CCC(=O)O)C)CC[C@]3([C@@H]2CC[C@H]1C(=C)C)C)C
• Title of publication: Synergistic use of NMR computation and quantitative interproton distance analysis in the structural determination of neokadcoccitane A, a rearranged triterpenoid featuring an aromatic ring D from Kadsura coccinea
• Authors of publication: Xu, Hou-Chao; Hu, Kun; Shi, Xiao-Huo; Tang, Jian-Wei; Li, Xiao-Nian; Sun, Han-Dong; Puno, Pema-Tenzin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1619
• a: 8.061 ± 0.0002 Å
• b: 10.8588 ± 0.0002 Å
• c: 27.7356 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2427.77 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No