Information card for entry 7151673

Structure parameters

• Formula: C11 H11 Br2 N O5
• Calculated formula: C11 H11 Br2 N O5
• SMILES: BrC1=C(OC)C(=C[C@]2(ON=C(C2)C(=O)OC)[C@@H]1O)Br.BrC1=C(OC)C(=C[C@@]2(ON=C(C2)C(=O)OC)[C@H]1O)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: 10.9772 ± 0.0001 Å
• b: 25.2605 ± 0.0003 Å
• c: 10.1567 ± 0.0002 Å
• α: 90°
• β: 104.6 ± 0.03°
• γ: 90°
• Cell volume: 2725.4 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1063
• 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