Information card for entry 1507323

Structure parameters

• Formula: C14 H20 O4
• Calculated formula: C14 H20 O4
• SMILES: O=C1OC[C@H](C=CCC(=O)OC[C@H](C=CC1)C)C
• Title of publication: Stereochemical diversity through cyclodimerization: synthesis of polyketide-like macrodiolides.
• Authors of publication: Su, Qibin; Beeler, Aaron B.; Lobkovsky, Emil; Porco, Jr, John A; Panek, James S.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 2149 - 2152
• a: 4.7958 ± 0.0005 Å
• b: 16.711 ± 0.002 Å
• c: 17.195 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1378.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No