Information card for entry 7103320

Structure parameters

• Formula: C12 H18 O4
• Calculated formula: C12 H18 O4
• SMILES: O1C(=O)CCC=CCCC(=O)OCCC1C
• Title of publication: Remote induction of asymmetry in [13]-macro-dilactone topology by a single stereogenic center.
• Authors of publication: Fyvie, W Sean; Peczuh, Mark W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 34
• Pages of publication: 4028 - 4030
• a: 7.8101 ± 0.0016 Å
• b: 18.266 ± 0.004 Å
• c: 9.2291 ± 0.0018 Å
• α: 90°
• β: 112.26 ± 0.03°
• γ: 90°
• Cell volume: 1218.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.148
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No