Information card for entry 4132447

Structure parameters

• Formula: C21 H27 Cl I N O4
• Calculated formula: C21 H27 Cl I N O4
• SMILES: Ic1c(/C=C2\C(OC(CC2=O)(C)C)(C)C)cc(NC(=O)OC(C)(C)C)c(Cl)c1
• Title of publication: Total Synthesis of (-)-Nodulisporic Acids D, C, and B: Evolution of a Unified Synthetic Strategy.
• Authors of publication: Zou, Yike; Li, Xiangqin; Yang, Yun; Berritt, Simon; Melvin, Jason; Gonzales, Stephen; Spafford, Matthew; Smith, 3rd, Amos B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9502 - 9511
• a: 6.9976 ± 0.001 Å
• b: 11.0632 ± 0.0016 Å
• c: 15.736 ± 0.002 Å
• α: 87.487 ± 0.003°
• β: 79.01 ± 0.003°
• γ: 73.201 ± 0.003°
• Cell volume: 1144.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No