Information card for entry 1540615

Structure parameters

• Formula: C13 H10 N2 O7
• Calculated formula: C13 H10 N2 O7
• SMILES: O(C(=O)c1c(O)cc2c(N(=O)=O)cc(N(=O)=O)cc2c1)CC
• 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: 6.4851 ± 0.0006 Å
• b: 8.2205 ± 0.0008 Å
• c: 12.0587 ± 0.001 Å
• α: 92.463 ± 0.003°
• β: 91.458 ± 0.003°
• γ: 99.303 ± 0.003°
• Cell volume: 633.47 ± 0.1 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: 0.0395
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No