Information card for entry 1553196

Structure parameters

• Formula: C24 H26 N4 O6
• Calculated formula: C24 H26 N4 O6
• SMILES: O[C@@]12[C@@H]3N([C@H](C(=O)N3c3c1cccc3)C(C)C)C(=O)[C@@H](n1c(=O)c3c(nc1)cccc3)C2.O.O.O[C@]12[C@H]3N([C@@H](C(=O)N3c3c1cccc3)C(C)C)C(=O)[C@H](n1c(=O)c3c(nc1)cccc3)C2.O.O
• Title of publication: Stereodivergent and enantioselective total syntheses of isochaetominines A–C and four pairs of isochaetominine C enantiomers: a six-step approach
• Authors of publication: Mao, Zhong-Yi; Geng, Hui; Zhang, Tian-Tian; Ruan, Yuan-Ping; Ye, Jian-Liang; Huang, Pei-Qiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 1
• Pages of publication: 24
• a: 9.32 ± 0.0006 Å
• b: 10.5489 ± 0.0006 Å
• c: 12.1772 ± 0.0007 Å
• α: 95.818 ± 0.005°
• β: 90.49 ± 0.005°
• γ: 111.805 ± 0.006°
• Cell volume: 1104.44 ± 0.12 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No