Information card for entry 7127417

Structure parameters

• Formula: C23 H20 Br N3 O4 S
• Calculated formula: C23 H20 Br N3 O4 S
• Title of publication: Enantioselective dearomative [3+2] annulation of 5-amino-isoxazoles with quinone monoimines.
• Authors of publication: Liu, Hui; Yan, Yingkun; Zhang, Jiayan; Liu, Min; Cheng, Shaobing; Wang, Zhouyu; Zhang, Xiaomei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 88
• Pages of publication: 13591 - 13594
• a: 18.6217 ± 0.0009 Å
• b: 9.3855 ± 0.0004 Å
• c: 14.7978 ± 0.0006 Å
• α: 90°
• β: 101.185 ± 0.005°
• γ: 90°
• Cell volume: 2537.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No