Information card for entry 4029674

Structure parameters

• Formula: C37 H34 Au N3 O
• Calculated formula: C37 H44 Au N3 O
• SMILES: [Au](c1c(noc1c1ccccc1)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Direct Synthesis of 4-Fluoroisoxazoles through Gold-Catalyzed Cascade Cyclization-Fluorination of 2-Alkynone O-Methyl Oximes.
• Authors of publication: Jeong, Yunkyung; Kim, Bom-I; Lee, Jae Kyun; Ryu, Jae-Sang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6444 - 6455
• a: 8.8486 ± 0.0002 Å
• b: 21.2189 ± 0.0006 Å
• c: 19.1113 ± 0.0006 Å
• α: 90°
• β: 105.009 ± 0.001°
• γ: 90°
• Cell volume: 3465.88 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.0484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No