Information card for entry 1553530

Structure parameters

• Formula: C35 H53 N O3
• Calculated formula: C35 H53 N O3
• SMILES: O[C@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C)C.n1ccccc1
• Title of publication: A novel spirocyclic triterpenoid and a new taraxerane triterpenoid from Teucrium viscidum
• Authors of publication: Li, Zheng-Yu; Qi, Feng-Ming; Zhi, De-Juan; Hu, Qiao-Ling; Liu, Ying-Hong; Zhang, Zhan-Xin; Fei, Dong-Qing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 42
• a: 7.455 ± 0.0005 Å
• b: 11.3624 ± 0.0007 Å
• c: 18.4877 ± 0.0013 Å
• α: 90°
• β: 92.585 ± 0.006°
• γ: 90°
• Cell volume: 1564.44 ± 0.18 ų
• Cell temperature: 273.77 ± 0.1 K
• Ambient diffraction temperature: 273.77 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No