Information card for entry 4131713

Structure parameters

• Formula: C21 H25 N O2 S
• Calculated formula: C21 H25 N O2 S
• SMILES: C1(=S)[C@H]2CCC3=CC(=O)[C@H]4[C@@H]3[C@@]3(CC4)C(=O)[C@@H]4C[C@H]([C@@]23C)N1C[C@H]4C.C1(=S)[C@@H]2CCC3=CC(=O)[C@@H]4[C@H]3[C@]3(CC4)C(=O)[C@H]4C[C@@H]([C@]23C)N1C[C@@H]4C
• Title of publication: Total Synthesis of Longeracinphyllin A.
• Authors of publication: Li, Jian; Zhang, Wenhao; Zhang, Fei; Chen, Yu; Li, Ang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 42
• Pages of publication: 14893 - 14896
• a: 17.5698 ± 0.0004 Å
• b: 8.3155 ± 0.0002 Å
• c: 11.8728 ± 0.0003 Å
• α: 90°
• β: 99.083 ± 0.001°
• γ: 90°
• Cell volume: 1712.88 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No