Information card for entry 4127460

Structure parameters

• Formula: C28 H35 N O6 S
• Calculated formula: C28 H35 N O6 S
• SMILES: S(=O)(=O)(N1C[C@]2([C@]3(C(=O)CCC2)[C@H]1[C@H]1C[C@@H]2C(OC)(OC)C(=O)[C@@]1(CC3)C=C2)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]2([C@@]3(C(=O)CCC2)[C@@H]1[C@@H]1C[C@H]2C(OC)(OC)C(=O)[C@]1(CC3)C=C2)C)c1ccc(cc1)C
• Title of publication: Enantioselective Total Synthesis of (-)-Arcutinine.
• Authors of publication: Nie, Wei; Gong, Jing; Chen, Zhihao; Liu, Jiazhen; Tian, Di; Song, Hao; Liu, Xiao-Yu; Qin, Yong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9712 - 9718
• a: 13.3161 ± 0.0012 Å
• b: 13.3539 ± 0.0005 Å
• c: 15.3167 ± 0.001 Å
• α: 90°
• β: 110.123 ± 0.009°
• γ: 90°
• Cell volume: 2557.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No