Information card for entry 4026143

Structure parameters

• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• SMILES: O=C1[C@@]2(O[C@@H](O)c3c2cccc3)[C@@H](O)c2c1cccc2.O=C1[C@]2(O[C@H](O)c3c2cccc3)[C@H](O)c2c1cccc2
• 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: 5.1389 ± 0.0003 Å
• b: 54.219 ± 0.004 Å
• c: 18.2513 ± 0.0013 Å
• α: 90°
• β: 97.964 ± 0.004°
• γ: 90°
• Cell volume: 5036.2 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• 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: 0.1141
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No