Information card for entry 1540614

Structure parameters

• Common name: FW155
• Formula: C15 H14 N2 O7
• Calculated formula: C15 H14 N2 O7
• SMILES: O=C(OC(C)(C)C)c1c(O)cc2c(N(=O)=O)cc(N(=O)=O)cc2c1
• 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: 6.8857 ± 0.0011 Å
• b: 7.8782 ± 0.0012 Å
• c: 14.23 ± 0.002 Å
• α: 73.669 ± 0.005°
• β: 85.904 ± 0.005°
• γ: 80.621 ± 0.005°
• Cell volume: 730.62 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No