Information card for entry 4024871

Structure parameters

• Formula: C18 H17 N O7
• Calculated formula: C18 H17 N O7
• SMILES: c1(=O)n(C)c(C)cc2oc3c(OC)c(OC(=O)C)c(OC(=O)C)cc3c12
• Title of publication: The Laccase-Catalyzed Domino Reaction between Catechols and Heterocyclic 1,3-Dicarbonyls and the Unambiguous Structure Elucidation of the Products by NMR Spectroscopy and X-ray Crystal Structure Analysis
• Authors of publication: Szilvia Hajdok; Jürgen Conrad; Heiko Leutbecher; Sabine Strobel; Thomas Schleid; Uwe Beifuss
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7230 - 7237
• a: 7.67 ± 0.0004 Å
• b: 10.6575 ± 0.0005 Å
• c: 10.9645 ± 0.0006 Å
• α: 90.973 ± 0.003°
• β: 99.975 ± 0.003°
• γ: 100.225 ± 0.004°
• Cell volume: 867.65 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1165
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No