Information card for entry 4024507

Structure parameters

• Formula: C19 H21 Br2 Cl N5 O3 S2
• Calculated formula: C19 H20.95 Br2 Cl N5 O3 S2
• Title of publication: Extending Pummerer Reaction Chemistry: (\±)-Dibromoagelaspongin Synthesis and Related Studies
• Authors of publication: Ken S. Feldman; Matthew D. Fodor
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3449 - 3461
• a: 14.51 ± 0.003 Å
• b: 12.862 ± 0.003 Å
• c: 13.257 ± 0.003 Å
• α: 90°
• β: 116.518 ± 0.008°
• γ: 90°
• Cell volume: 2213.8 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No