Information card for entry 4022167

Structure parameters

• Formula: C21.5 H26 Br2 N4 O8.5 S
• Calculated formula: C21.5 H26 Br2 N4 O8.5 S
• SMILES: Brc1n2c(cc1Br)C(=O)N([C@H](N(OS(=O)(=O)c1ccc(cc1)C)C(=O)OCC)[C@H]2NC(=O)OCC)C.Brc1n2c(cc1Br)C(=O)N([C@@H](N(OS(=O)(=O)c1ccc(cc1)C)C(=O)OCC)[C@@H]2NC(=O)OCC)C.OC
• 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: 13.2373 ± 0.0002 Å
• b: 13.4037 ± 0.0002 Å
• c: 17.8325 ± 0.0004 Å
• α: 72.9238 ± 0.0008°
• β: 80.5396 ± 0.0009°
• γ: 62.3585 ± 0.0013°
• Cell volume: 2677.84 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No