Information card for entry 1515493

Structure parameters

• Formula: C19 H24 Br N O6
• Calculated formula: C19 H24 Br N O6
• SMILES: Brc1ccc(CC[C@H]2[C@H]3OC(=O)[C@](O)(C=C3)[C@@H]2N(=O)=O)cc1.O(CC)CC
• Title of publication: Catalytic Asymmetric [4 + 2] Additions with Aliphatic Nitroalkenes.
• Authors of publication: Bartelson, Keith J.; Singh, Ravi P.; Foxman, Bruce M.; Deng, Li
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 1940 - 1944
• a: 6.6796 ± 0.0004 Å
• b: 9.2556 ± 0.0006 Å
• c: 31.8029 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1966.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections: 0.2147
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No