Information card for entry 7116044

Structure parameters

• Formula: C18 H25 Br N2 O3
• Calculated formula: C18 H25 Br N2 O3
• SMILES: Brc1ccc(cc1)/C=C(N(=O)=O)\CON1C(CCCC1(C)C)(C)C
• Title of publication: Highly regio- and stereoselective nitro-oxoamination of mono-substituted allenes
• Authors of publication: Can Xue; Chunling Fu; Shengming Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15333
• a: 18.9268 ± 0.0013 Å
• b: 8.3654 ± 0.0005 Å
• c: 23.4009 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3705.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No