Information card for entry 1540616

Structure parameters

• Common name: FWHA041b
• Formula: C15 H16 O5
• Calculated formula: C15 H16 O5
• SMILES: c1c(c(O)cc2cc(OC)c(OC)cc12)C(=O)OCC
• Title of publication: Hauser-Heck: Efficient Synthesis of γ-Aryl-β-ketoesters en Route to Substituted Naphthalenes.
• Authors of publication: Wagner, Frederic; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5670 - 5673
• a: 7.9292 ± 0.0004 Å
• b: 8.4053 ± 0.0004 Å
• c: 10.7094 ± 0.0005 Å
• α: 93.039 ± 0.002°
• β: 104.73 ± 0.002°
• γ: 106.745 ± 0.002°
• Cell volume: 654.85 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No