Information card for entry 4122818

Structure parameters

• Formula: C8 H12 O3
• Calculated formula: C8 H12 O3
• SMILES: O=C1[C@@H]([C@H](C=C1C)CO)CO.O=C1[C@H]([C@@H](C=C1C)CO)CO
• 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: 12.0535 ± 0.0013 Å
• b: 7.1631 ± 0.0007 Å
• c: 9.0112 ± 0.0009 Å
• α: 90°
• β: 92.403 ± 0.007°
• γ: 90°
• Cell volume: 777.35 ± 0.14 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No