Information card for entry 4106728

Structure parameters

• Formula: C17 H25 Cl2 F3 N2 O4
• Calculated formula: C17 H25 Cl2 F3 N2 O4
• SMILES: ClC[C@@H]1C=C([C@H]([C@H](O)CNC(=O)C(F)(F)F)[C@H]1CCl)CNC(=O)OC(C)(C)C.ClC[C@H]1C=C([C@@H]([C@@H](O)CNC(=O)C(F)(F)F)[C@@H]1CCl)CNC(=O)OC(C)(C)C
• Title of publication: Scalable, Stereocontrolled Total Syntheses of (\±)-Axinellamines A and B
• Authors of publication: Shun Su; Rodrigo A. Rodriguez; Phil S. Baran
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13922 - 13925
• a: 8.6245 ± 0.0003 Å
• b: 14.7525 ± 0.0006 Å
• c: 16.9723 ± 0.0006 Å
• α: 101.741 ± 0.002°
• β: 93.206 ± 0.002°
• γ: 92.356 ± 0.002°
• Cell volume: 2107.9 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0584
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No