Information card for entry 4034572

Structure parameters

• Formula: C46 H63 O8
• Calculated formula: C46 H63 O8
• SMILES: O1[C@@H](C=C(C1=O)/C=C/[C@H]1[C@]2([C@@H]([C@]3([C@H](OC(OC3)(C)C)CC2)C)CCC1=C)C)[C@@H](C[C@H]1[C@@]2(C)[C@@H]([C@]3([C@H](OC(OC3)(C)C)CC2)C)CCC1=C)C1=CCOC1=O
• Title of publication: Unusual <i>ent</i>-Labdane Diterpenoid Dimers and their Selective Activation of TRPV Channels.
• Authors of publication: Gao, Suyu; Wang, Dun; Chai, Hao; Xu, Jiamin; Li, Tianyu; Niu, Yingxue; Chen, Xinxin; Qiu, Feng; Li, Yang; Li, Hua; Chen, Lixia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13595 - 13603
• a: 28.4549 ± 0.0014 Å
• b: 6.8073 ± 0.0003 Å
• c: 70.292 ± 0.003 Å
• α: 90°
• β: 96.374 ± 0.004°
• γ: 90°
• Cell volume: 13531.5 ± 1.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No