Information card for entry 4112255

Structure parameters

• Formula: C13 H20 O5
• Calculated formula: C13 H20 O5
• Title of publication: A Concise Synthesis of the Octalactins
• Authors of publication: Paul T. O'Sullivan; Wilm Buhr; Mary Ann M. Fuhry; Justin R. Harrison; John E. Davies; Neil Feeder; David R. Marshall; Jonathan W. Burton; Andrew B. Holmes
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 2194 - 2207
• a: 12.843 ± 0.002 Å
• b: 12.843 ± 0.002 Å
• c: 7.107 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1015.2 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.0938
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No