Information card for entry 4022160

Structure parameters

• Formula: C17 H15 Br2 N3 O3 S
• Calculated formula: C17 H15 Br2 N3 O3 S
• SMILES: Brc1n2c(cc1Br)c(=O)n1c(c2NS(=O)(=O)c2ccc(cc2)C)CCC1
• Title of publication: Total Synthesis of the Cytostatic Marine Natural Product Dibromophakellstatin via Three-Component Imidazolidinone Anellation
• Authors of publication: Michael Zöllinger; Peter Mayer; Thomas Lindel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9431 - 9439
• a: 10.6216 ± 0.0002 Å
• b: 13.0861 ± 0.0003 Å
• c: 13.6532 ± 0.0003 Å
• α: 90°
• β: 102.542 ± 0.001°
• γ: 90°
• Cell volume: 1852.45 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No