Information card for entry 2229626

Structure parameters

• Chemical name: 3-Bromo-5-methoxy-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
• Formula: C11 H16 Br N O3
• Calculated formula: C11 H16 Br N O3
• SMILES: COC1OC(=O)C(=C1N1CCC(CC1)C)Br
• Title of publication: 3-Bromo-5-methoxy-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
• Authors of publication: Wei, Xin-Ping; Fu, Jian-Hua; Tan, Yue-He; Wang, Zhao-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o862
• a: 12.681 ± 0.003 Å
• b: 10.481 ± 0.002 Å
• c: 19.947 ± 0.004 Å
• α: 90°
• β: 103.312 ± 0.003°
• γ: 90°
• Cell volume: 2579.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1611
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes