Information card for entry 4119008

Structure parameters

• Formula: C14 H17 N O3
• Calculated formula: C14 H17 N O3
• SMILES: O[C@@H]1[C@@](c2c(C=C1C)cccc2)([C@@H](N(=O)=O)C)C
• 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: 7.0718 ± 0.0017 Å
• b: 9.922 ± 0.003 Å
• c: 19.048 ± 0.005 Å
• α: 90°
• β: 95.248 ± 0.005°
• γ: 90°
• Cell volume: 1330.9 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No