Information card for entry 4131717

Structure parameters

• Formula: C21 H25 N O3
• Calculated formula: C21 H25 N O3
• SMILES: O=C1N2[C@H]3[C@@]4([C@]5(C(=O)[C@H](C3)[C@@H](C2)C)[C@@H]2C(=CC(=O)[C@@H]2CC5)CC[C@H]14)C.O=C1N2[C@@H]3[C@]4([C@@]5(C(=O)[C@@H](C3)[C@H](C2)C)[C@H]2C(=CC(=O)[C@H]2CC5)CC[C@@H]14)C
• 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: 13.9532 ± 0.0009 Å
• b: 12.0587 ± 0.0007 Å
• c: 20.2467 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3406.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.304
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No