Information card for entry 4028449

Structure parameters

• Formula: C13 H20 O5
• Calculated formula: C13 H20 O5
• 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: 10.162 ± 0.003 Å
• b: 9.184 ± 0.0003 Å
• c: 14.8983 ± 0.0011 Å
• α: 90°
• β: 109.542 ± 0.009°
• γ: 90°
• Cell volume: 1310.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No