Information card for entry 7235502

Structure parameters

• Formula: C17 H17 Br O6
• Calculated formula: C17 H17 Br O6
• Title of publication: An organocatalyst from renewable materials for the synthesis of coumarins and chromenes: three-component reaction and multigram scale synthesis
• Authors of publication: Sangsuwan, Rapeepat; Sangher, Sasithorn; Aree, Thammarat; Mahidol, Chulabhorn; Ruchirawat, Somsak; Kittakoop, Prasat
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 26
• Pages of publication: 13708
• a: 8.5665 ± 0.0003 Å
• b: 9.1041 ± 0.0003 Å
• c: 12.5319 ± 0.0004 Å
• α: 77.751 ± 0.002°
• β: 74.492 ± 0.002°
• γ: 66.84 ± 0.002°
• Cell volume: 859.55 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No