Information card for entry 4106729

Structure parameters

• Formula: C15 H17 Cl F6 N10 O4
• Calculated formula: C15 H17 Cl F6 N10 O4
• SMILES: Cl[C@H]1[C@]2(NC(=[NH+]C2)N)[C@H](C(=O)CNC(=O)C(F)(F)F)[C@H]([C@@H]1CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-].Cl[C@@H]1[C@@]2(NC(=[NH+]C2)N)[C@@H](C(=O)CNC(=O)C(F)(F)F)[C@@H]([C@H]1CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-]
• 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: 7.6055 ± 0.001 Å
• b: 21.324 ± 0.003 Å
• c: 14.1065 ± 0.0018 Å
• α: 90°
• β: 98.636 ± 0.002°
• γ: 90°
• Cell volume: 2261.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No