Information card for entry 4127987

Structure parameters

• Formula: C15 H16 O7
• Calculated formula: C15 H16 O7
• SMILES: O[C@]12[C@@]3(C[C@]4(O)C(=O)[C@]1([C@@H]([C@H]3C(=O)O4)C(=CC2=O)OC)C)C.O[C@@]12[C@]3(C[C@@]4(O)C(=O)[C@@]1([C@H]([C@@H]3C(=O)O4)C(=CC2=O)OC)C)C
• Title of publication: A Biomimetic Synthesis Elucidates the Origin of Preuisolactone A.
• Authors of publication: Novak, Alexander J. E.; Grigglestone, Claire E.; Trauner, Dirk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 39
• Pages of publication: 15515 - 15518
• a: 8.0632 ± 0.0004 Å
• b: 13.0863 ± 0.0007 Å
• c: 13.1906 ± 0.0007 Å
• α: 90°
• β: 101.107 ± 0.002°
• γ: 90°
• Cell volume: 1365.77 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No