Information card for entry 4119007

Structure parameters

• Formula: C18 H13 Cl2 N O3
• Calculated formula: C18 H13 Cl2 N O3
• SMILES: Clc1cc(C2=Cc3ccccc3[C@](C2=O)(CN(=O)=O)C)cc(Cl)c1
• Title of publication: Iron-Catalyzed Dioxygen-Driven C-C Bond Formation: Oxidative Dearomatization of 2-Naphthols with Construction of a Chiral Quaternary Stereocenter
• Authors of publication: Takuya Oguma; Tsutomu Katsuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20017 - 20020
• a: 6.7451 ± 0.0013 Å
• b: 14.825 ± 0.003 Å
• c: 16.546 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.5 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No