Information card for entry 4132449

Structure parameters

• Formula: C19 H27 Br O3
• Calculated formula: C19 H27 Br O3
• SMILES: BrC1=CC[C@@H]2CC[C@H]3[C@@]([C@H](CC[C@@]3([C@@]12C)C)OC(=O)C)(C=O)C.BrC1=CC[C@H]2CC[C@@H]3[C@]([C@@H](CC[C@]3([C@]12C)C)OC(=O)C)(C=O)C
• 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: 9.8887 ± 0.0006 Å
• b: 14.8615 ± 0.0008 Å
• c: 19.586 ± 0.0011 Å
• α: 73.101 ± 0.003°
• β: 80.806 ± 0.003°
• γ: 74.567 ± 0.003°
• Cell volume: 2644.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0304
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No