Information card for entry 4132450

Structure parameters

• Formula: C16 H20 Cl N O
• Calculated formula: C16 H20 Cl N O
• SMILES: Clc1c(N)cc2C[C@@H]3C(OC(C=C3c2c1)(C)C)(C)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: 19.2746 ± 0.0009 Å
• b: 7.6362 ± 0.0002 Å
• c: 20.2859 ± 0.0006 Å
• α: 90°
• β: 101.507 ± 0.001°
• γ: 90°
• Cell volume: 2925.76 ± 0.18 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No