Information card for entry 7108086

Structure parameters

• Formula: C33 H43 N O12
• Calculated formula: C33 H43 N O12
• SMILES: O([C@@H]1[C@@]23[C@H]4[C@@H]([C@H](O)[C@H]([C@]56[C@]7(O)[C@H](OC5=O)[C@@H]5O[C@@H]([C@]7(OC5)O)C6)CC4)[C@@](OC3)(O)[C@@H](O)[C@@H]2C(CC1)(C)C)C(=O)C.n1ccccc1
• Title of publication: Neoadenoloside A, a highly functionalized diterpene C-glycoside, from Isodon adenolomus
• Authors of publication: Wei Zhao; Wei-Guang Wang; Xiao-Nian Li; Xue Du; Rui Zhan; Juan Zou; Yan Li; Hai-Bo Zhang; Fei He; Jian-Xin Pu; Han-Dong Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7723
• a: 11.6541 ± 0.0002 Å
• b: 11.6541 ± 0.0002 Å
• c: 43.9234 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5965.59 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No