Information card for entry 4026145

Structure parameters

• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: [C@H]1(c2ccccc2C(=O)[C@]21c1ccccc1[C@@H](O2)OC(=O)C(C)(C)C)O.[C@@H]1(c2ccccc2C(=O)[C@@]21c1ccccc1[C@H](O2)OC(=O)C(C)(C)C)O
• 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: 12.4406 ± 0.0013 Å
• b: 12.7749 ± 0.0014 Å
• c: 15.6575 ± 0.0016 Å
• α: 94.061 ± 0.002°
• β: 95.186 ± 0.002°
• γ: 102.32 ± 0.002°
• Cell volume: 2410.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No