Information card for entry 1564535

Structure parameters

• Formula: C35 H48 O15
• Calculated formula: C35 H48 O15
• SMILES: O[C@H]1[C@@]([C@]23O[C@@]2(C)[C@@H]2[C@]4(O)[C@H](O[C@H]3C2)O[C@H](OC)C4)([C@H]2[C@@]3([C@H]4[C@H]1OC[C@]4(C(=O)OC)[C@H](OC(=O)/C(=C/C)C)C[C@@H]3OC(=O)C)CO[C@@H]2CO)C
• Title of publication: Limonoids with Diverse Oxidation Patterns of C-12 Indicating a Complete Ring C-<i>seco</i> Biogenetic Pathway from <i>Munronia unifoliolata</i>.
• Authors of publication: Sun, Yunpeng; Li, Qiurong; Sun, Yujin; Cui, Letian; Wang, Yingying; Li, Yongyi; Luo, Jun; Kong, Lingyi
• Journal of publication: Journal of natural products
• Year of publication: 2021
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 2352 - 2365
• a: 8.0539 ± 0.0001 Å
• b: 15.7616 ± 0.0003 Å
• c: 26.6941 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3388.61 ± 0.1 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0349
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No