Information card for entry 1552947

Structure parameters

• Common name: PMA-27
• Chemical name: PMA-27
• Formula: C45 H47 N4 O9
• Calculated formula: C45 H47 N4 O9
• SMILES: [C@H]1([C@H](CC2([C@@H]3O[C@@H]3C(CC(=O)C)(O)[C@@H]3O[C@H]23)O1)NC(=O)OCc1ccccc1)N1[C@H]2N3C(=O)[C@@H](NC(=O)[C@@H]3C[C@]2(c2c1cccc2)C(C=C)(C)C)Cc1ccccc1
• Title of publication: Total synthesis of (−)-penicimutanin a and related congeners
• Authors of publication: Yu, Haiyong; Zong, Yan; Xu, Tao
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 656 - 660
• a: 8.7818 ± 0.0005 Å
• b: 21.1435 ± 0.0013 Å
• c: 10.5555 ± 0.0007 Å
• α: 90°
• β: 92.327 ± 0.002°
• γ: 90°
• Cell volume: 1958.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No