Information card for entry 4028452

Structure parameters

• Formula: C13 H20 O4
• Calculated formula: C13 H20 O4
• Title of publication: Positioning and Configuration of Key Atoms Influence the Topology of [13]-Macrodiolides
• Authors of publication: Jun Ma; Mark W. Peczuh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7414 - 7422
• a: 7.9072 ± 0.0004 Å
• b: 8.6722 ± 0.0004 Å
• c: 11.1569 ± 0.0008 Å
• α: 106.68 ± 0.007°
• β: 99.245 ± 0.007°
• γ: 111.357 ± 0.008°
• Cell volume: 651.69 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No