Information card for entry 4022166

Structure parameters

• Formula: C16 H18 Br2 N4 O5
• Calculated formula: C16 H18 Br2 N4 O5
• SMILES: Brc1n2c(cc1Br)C(=O)N1CCC=C1C2(NC(=O)OCC)NC(=O)OCC
• 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: 12.0512 ± 0.0005 Å
• b: 12.0512 ± 0.0005 Å
• c: 27.0746 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3932.1 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No