Information card for entry 1502200

Structure parameters

• Formula: C30 H46 O6
• Calculated formula: C30 H46 O6
• SMILES: O[C@@]1([C@H]2CC[C@@]3(O[C@@H](O[C@@H]3O)[C@@H]3[C@@H]4[C@H](CC[C@@]5(OC(=O)CC[C@@H]35)C)C4(C)C)[C@@H]2[C@@H]2[C@H](CC1)C2(C)C)C
• Title of publication: Volvalerelactones A and B, two new sesquiterpenoid lactones with an unprecedented skeleton from Valeriana officinalis var. latifolia.
• Authors of publication: Wang, Peng-Cheng; Ran, Xin-Hui; Luo, Huai-Rong; Hu, Jiang-Miao; Chen, Rui; Ma, Qing-Yun; Dai, Hao-Fu; Liu, Yu-Qing; Xie, Ming-Jin; Zhou, Jun; Zhao, You-Xing
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3036 - 3039
• a: 13.27 ± 0.004 Å
• b: 13.618 ± 0.005 Å
• c: 16.073 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2904.6 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.3375
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No