Information card for entry 1552643

Structure parameters

• Formula: C32 H36 O9
• Calculated formula: C32 H36 O9
• SMILES: C1CC2=C3[C@@](C)([C@@H](O)C(=O)C4=C3[C@@]31[C@]1(O)[C@]([C@H]5[C@@H]3C5)([C@@H](O)C(=O)/C(=C(/C)C(=O)OC)[C@@H]1[C@@]4(C)C(=O)OC)C)[C@@H]1C[C@H]21
• Title of publication: Chloraserrtone A, a Sesquiterpenoid Dimer from Chloranthus serratus.
• Authors of publication: Bai, Bai; Ye, Shao-Xia; Yang, De-Po; Zhu, Long-Ping; Tang, Gui-Hua; Chen, Yun-Yun; Li, George Qian; Zhao, Zhi-Min
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 407 - 411
• a: 10.07035 ± 0.00013 Å
• b: 12.689 ± 0.0002 Å
• c: 21.834 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2790.01 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0549
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No