Information card for entry 4103401

Structure parameters

• Formula: C34 H40 Br2 N6 O13 S2
• Calculated formula: C34 H40 Br2 N6 O13 S2
• Title of publication: A Unique Approach to the Concise Synthesis of Highly Optically Active Spirooxazolines and the Discovery of a More Potent Oxindole-Type Phytoalexin Analogue
• Authors of publication: Xianxing Jiang; Yiming Cao; Yiqing Wang; Luping Liu; Fangfang Shen; Rui Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15328 - 15333
• a: 10.518 ± 0.002 Å
• b: 10.518 ± 0.002 Å
• c: 39.449 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4364.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.2007
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2399
• Weighted residual factors for all reflections included in the refinement: 0.3173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No