Information card for entry 4025722

Structure parameters

• Formula: C33 H30 Br N O9 S
• Calculated formula: C33 H30 Br N O9 S
• Title of publication: Total Synthesis of (+)-Isatisine A
• Authors of publication: Avedis Karadeolian; Michael A. Kerr
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6830 - 6841
• a: 8.7678 ± 0.0018 Å
• b: 13.201 ± 0.003 Å
• c: 14.773 ± 0.003 Å
• α: 73.87 ± 0.03°
• β: 84.78 ± 0.03°
• γ: 71.32 ± 0.03°
• Cell volume: 1556 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No