Information card for entry 4035257

Structure parameters

• Formula: C17 H20 O6
• Calculated formula: C17 H20 O6
• SMILES: O=C1O[C@]2(O[C@H]3[C@H](O[C@H](O[C@H]3[C@@H](O)C)c3ccccc3)C2)CC1
• Title of publication: Total Synthesis of (+)-Pyrenolide D.
• Authors of publication: Ogawa, Yuya; Kato, Marina; Sasaki, Ikuo; Sugimura, Hideyuki
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12315 - 12319
• a: 8.78244 ± 0.00012 Å
• b: 10.0199 ± 0.00014 Å
• c: 18.3347 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1613.44 ± 0.04 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.0329
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No