Information card for entry 7156006

Structure parameters

• Formula: C13 H16 O5
• Calculated formula: C13 H16 O5
• SMILES: Oc1c(OC)cc([C@H]2CC(=O)O[C@@H]2C)cc1OC.Oc1c(OC)cc([C@@H]2CC(=O)O[C@H]2C)cc1OC
• 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: 7.4671 ± 0.0013 Å
• b: 32.535 ± 0.005 Å
• c: 5.2751 ± 0.0009 Å
• α: 90°
• β: 108.583 ± 0.004°
• γ: 90°
• Cell volume: 1214.7 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0508
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No