Information card for entry 4034571

Structure parameters

• Formula: C46 H64 O8
• Calculated formula: C46 H64 O8
• SMILES: O1[C@@H]2CC[C@]3([C@@H](C(=C)CC[C@@H]3[C@@]2(COC1(C)C)C)C[C@H](C1=CCOC1=O)[C@H]1OC(=O)C(=C1)/C=C/[C@H]1[C@@]2(CC[C@H]3OC(OC[C@]3([C@H]2CCC1=C)C)(C)C)C)C
• 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: 13.4894 ± 0.0001 Å
• b: 13.8665 ± 0.0001 Å
• c: 22.2258 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4157.35 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0301
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No