Information card for entry 7115558

Structure parameters

• Formula: C16 H18 Br N O4
• Calculated formula: C16 H18 Br N O4
• SMILES: Brc1ccc([C@@H]2CC=C(N(=O)=O)CCC[C@H]2C(=O)OC)cc1
• Title of publication: An organocatalytic cascade reaction of 2-nitrocyclohexanone and alpha,beta-unsaturated aldehydes with unusual regioselectivity
• Authors of publication: Yi-ning Xuan; Zhen-yu Chen; Ming Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10471
• a: 7.96 ± 0.0002 Å
• b: 6.2115 ± 0.0001 Å
• c: 17.0041 ± 0.0003 Å
• α: 90°
• β: 98.216 ± 0.002°
• γ: 90°
• Cell volume: 832.11 ± 0.03 ų
• Cell temperature: 259.5 ± 0.9 K
• Ambient diffraction temperature: 259.5 ± 0.9 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No