Information card for entry 7151672

Structure parameters

• Formula: C11 H11 Br2 N O5
• Calculated formula: C11 H11 Br2 N O5
• SMILES: BrC1=C[C@@]2(ON=C(C2)C(=O)OC)[C@H](O)C(=C1OC)Br.BrC1=C[C@]2(ON=C(C2)C(=O)OC)[C@@H](O)C(=C1OC)Br
• Title of publication: Total syntheses of subereamollines A and B.
• Authors of publication: Shearman, James W.; Myers, Rebecca M.; Brenton, James D.; Ley, Steven V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 62 - 65
• a: 6.5189 ± 0.0001 Å
• b: 10.7194 ± 0.0002 Å
• c: 11.0482 ± 0.0002 Å
• α: 65.732 ± 0.001°
• β: 77.573 ± 0.001°
• γ: 80.693 ± 0.001°
• Cell volume: 684.99 ± 0.02 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No