Information card for entry 4518545

Structure parameters

• Formula: C20 H20 Br N O3 S
• Calculated formula: C20 H20 Br N O3 S
• SMILES: O=S(=O)(N1c2c(ccc(Br)c2)[C@@H]2[C@]1(OCC2)/C=C/C)c1ccc(cc1)C
• Title of publication: Gold-Catalyzed 1,1-Carboalkoxylation of Oxetane-Ynamides via Exocyclic Metal Carbenes: Divergent and Atom-Economical Synthesis of Tricyclic N-Heterocycles
• Authors of publication: Qi, Lin-Jun; Shi, Chong-Yang; Chen, Peng-Fei; Li, Long; Fang, Gang; Qian, Peng-Cheng; Deng, Chao; Zhou, Jin-Mei; Ye, Long-Wu
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 3679 - 3686
• a: 8.3815 ± 0.0002 Å
• b: 16.1769 ± 0.0003 Å
• c: 28.5494 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3870.92 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No