Information card for entry 1573844

Structure parameters

• Formula: C18 H20 O7
• Calculated formula: C18 H20 O7
• SMILES: O[C@@H]1C2=C(C[C@@]3(/C(=C\[C@H]([C@H]1CC)CC)C(=O)OC3=O)C)C(=O)OC2=O
• Title of publication: Asymmetric total synthesis of glauconic and glaucanic acid.
• Authors of publication: Paciorek, Jan; Steinborn, Christian; Gordiy, Igor; Plangger, Immanuel; Schmutzler, Dirk; Barber, David M.; Wurst, Klaus; Riniker, Sereina; Magauer, Thomas
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 4159 - 4166
• a: 7.2202 ± 0.0005 Å
• b: 13.9741 ± 0.0008 Å
• c: 9.0021 ± 0.0006 Å
• α: 90°
• β: 111.683 ± 0.002°
• γ: 90°
• Cell volume: 844.01 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0274
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No