Information card for entry 7118808

Structure parameters

• Chemical name: C19-epi-ent-3
• Formula: C21 H26 N2 O6
• Calculated formula: C21 H26 N2 O6
• SMILES: O(c1cccc2c1N1[C@]34N(CC[C@]23O)C[C@H]([C@@H](CC1=O)[C@H]4C(=O)OC)[C@H](O)C)C.O(c1cccc2c1N1[C@@]34N(CC[C@@]23O)C[C@@H]([C@H](CC1=O)[C@@H]4C(=O)OC)[C@@H](O)C)C
• Title of publication: Enantioselective total synthesis and structural reassignment of (+)-alsmaphorazine E via a traceless chirality transfer strategy.
• Authors of publication: Yu, Kuan; Gao, Beiling; Liu, Zhaobo; Ding, Hanfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 24
• Pages of publication: 4485 - 4488
• a: 7.323 ± 0.0004 Å
• b: 9.703 ± 0.0006 Å
• c: 13.3813 ± 0.0008 Å
• α: 90°
• β: 93.357 ± 0.006°
• γ: 90°
• Cell volume: 949.18 ± 0.1 ų
• Cell temperature: 169.6 K
• Ambient diffraction temperature: 169.6 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No