Information card for entry 7156004

Structure parameters

• Formula: C13 H16 O5
• Calculated formula: C13 H16 O5
• SMILES: O1C(=O)C[C@@H]([C@H]1C)c1cc(OC)c(O)c(OC)c1
• Title of publication: Synthesis of the natural product descurainolide and cyclic peptides from lignin-derived aromatics.
• Authors of publication: Ojo, O. Stephen; Nardone, Brunello; Musolino, Stefania F.; Neal, Andrew R.; Wilson, Liam; Lebl, Tomas; Slawin, Alexandra M. Z.; Cordes, David B.; Taylor, James E.; Naismith, James H.; Smith, Andrew D.; Westwood, Nicholas J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 2
• Pages of publication: 266 - 273
• a: 14.9553 ± 0.0002 Å
• b: 8.63515 ± 0.00011 Å
• c: 19.7885 ± 0.0003 Å
• α: 90°
• β: 111.869 ± 0.0019°
• γ: 90°
• Cell volume: 2371.61 ± 0.06 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.0468
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No