Information card for entry 7151677

Structure parameters

• Formula: C15 H15 Br N2 O3
• Calculated formula: C15 H15 Br N2 O3
• SMILES: Brc1ccc(cc1)/C=C(C(=O)C)\CN1C(=O)CN(C)C1=O
• Title of publication: Organocatalytic tandem three-component reaction of aldehyde, alkyl vinyl ketone, and amide: one-pot syntheses of highly functional alkenes.
• Authors of publication: Wang, De-Wei; Syu, Siang-en; Hung, Yi-Ting; Chen, Pei-yi; Lee, Chia-Jui; Chen, Ko-Wei; Chen, Yu-Jhang; Lin, Wenwei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 363 - 366
• a: 7.811 ± 0.0002 Å
• b: 8.3322 ± 0.0002 Å
• c: 12.4088 ± 0.0004 Å
• α: 70.775 ± 0.001°
• β: 89.288 ± 0.001°
• γ: 78.72 ± 0.001°
• Cell volume: 746.65 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.062
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No