Information card for entry 4124945

Structure parameters

• Formula: C29 H25 N3 O7 S2
• Calculated formula: C29 H25 N3 O7 S2
• SMILES: S(=O)(=O)(N1[C@H]2C[C@H](C(=O)c3c2n(S(=O)(=O)c2c(N(=O)=O)cccc2)c2ccccc32)/C(=C\C)C1)c1ccc(cc1)C
• Title of publication: Asymmetric Total Syntheses of Aspidodasycarpine, Lonicerine, and the Proposed Structure of Lanciferine.
• Authors of publication: Li, Yong; Zhu, Shugao; Li, Jian; Li, Ang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 12
• Pages of publication: 3982
• a: 10.458 ± 0.002 Å
• b: 10.973 ± 0.002 Å
• c: 23.741 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No