Information card for entry 1507324

Structure parameters

• Formula: C18 H28 O6
• Calculated formula: C18 H28 O6
• SMILES: O=C1OC[C@H](OC)[C@@H](C=CCC(=O)OC[C@H](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: 9.3989 ± 0.0009 Å
• b: 10.2639 ± 0.001 Å
• c: 10.2739 ± 0.001 Å
• α: 90°
• β: 102.618 ± 0.002°
• γ: 90°
• Cell volume: 967.18 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No