Information card for entry 7156679

Structure parameters

• Formula: C18 H17 Cl N2 O5
• Calculated formula: C18 H17 Cl N2 O5
• Title of publication: Chemoselective syntheses of spirodihydrofuryl and spirocyclopropyl barbiturates via cascade reactions of barbiturate-based olefins and acetylacetone.
• Authors of publication: Yan, Xuebin; Shao, Pei; Song, Xixi; Zhang, Chaofei; Lu, Chang; Liu, Songtao; Li, Yanli
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2684 - 2690
• a: 9.7345 ± 0.0003 Å
• b: 14.0642 ± 0.0004 Å
• c: 13.0475 ± 0.0004 Å
• α: 90°
• β: 91.839 ± 0.003°
• γ: 90°
• Cell volume: 1785.39 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No