Information card for entry 4122821

Structure parameters

• Formula: C16 H19 Cl F6 N12 O5
• Calculated formula: C16 H19 Cl F6 N12 O5
• SMILES: Cl[C@@H]1[C@H]([C@@H]([C@H]([C@]21NC(=[NH+]C2)N)[C@H]1[NH+]=C(NC1=O)N)CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].Cl[C@H]1[C@@H]([C@H]([C@@H]([C@@]21NC(=[NH+]C2)N)[C@@H]1[NH+]=C(NC1=O)N)CN=N#N)CN=N#N.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-]
• Title of publication: Axinellamines as broad-spectrum antibacterial agents: scalable synthesis and biology.
• Authors of publication: Rodriguez, Rodrigo A.; Barrios Steed, Danielle; Kawamata, Yu; Su, Shun; Smith, Peter A.; Steed, Tyler C.; Romesberg, Floyd E.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 43
• Pages of publication: 15403 - 15413
• a: 12.5877 ± 0.0003 Å
• b: 13.9945 ± 0.0004 Å
• c: 13.4289 ± 0.0004 Å
• α: 90°
• β: 92.471 ± 0.002°
• γ: 90°
• Cell volume: 2363.42 ± 0.11 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: 0.0767
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No