Information card for entry 4026149

Structure parameters

• Formula: C21 H18 Br2 O5
• Calculated formula: C21 H18 Br2 O5
• Title of publication: N-Heterocyclic Carbene Catalyzed Reaction of Phthalaldehydes: Controllable Stereoselective Synthesis of Polyhydroxylated Spiro- and Fused Indenones Dictated by the Structure of NHC Catalysts
• Authors of publication: Ying Cheng; Jiang-Hua Peng; Yong-Jia Li; Xun-Yu Shi; Ming-Sheng Tang; Tian-Yu Tan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1844 - 1851
• a: 11.778 ± 0.0016 Å
• b: 13.054 ± 0.002 Å
• c: 14.844 ± 0.003 Å
• α: 97.661 ± 0.004°
• β: 113.083 ± 0.003°
• γ: 103.412 ± 0.008°
• Cell volume: 1977.1 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No