Information card for entry 4026147

Structure parameters

• Formula: C18 H16 O6
• Calculated formula: C18 H16 O6
• SMILES: O[C@@]12[C@@](O)([C@@H](O)c3c1cc(OC)cc3)c1c(C2=O)ccc(OC)c1.O[C@]12[C@](O)([C@H](O)c3c1cc(OC)cc3)c1c(C2=O)ccc(OC)c1
• 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: 24.27 ± 0.002 Å
• b: 7.822 ± 0.0007 Å
• c: 17.052 ± 0.0016 Å
• α: 90°
• β: 105.789 ± 0.008°
• γ: 90°
• Cell volume: 3115 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No