Information card for entry 4122817

Structure parameters

• Formula: C11 H20 Cl N3 O4
• Calculated formula: C11 H20 Cl N3 O4
• SMILES: O=C(OC(C)(C)C)NC(=NCl)NC(=O)OC(C)(C)C
• 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: 9.2786 ± 0.0011 Å
• b: 8.7907 ± 0.0012 Å
• c: 18.68 ± 0.003 Å
• α: 90°
• β: 101.237 ± 0.004°
• γ: 90°
• Cell volume: 1494.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No