Information card for entry 1517450

Structure parameters

• Formula: C22 H20 N2 O5
• Calculated formula: C22 H20 N2 O5
• SMILES: O([C@@H]1c2ccccc2C(O[C@@H]1C(C)C)=NN1C(=O)c2c(C1=O)cccc2)C(=O)C.O([C@H]1c2ccccc2C(O[C@H]1C(C)C)=NN1C(=O)c2c(C1=O)cccc2)C(=O)C
• Title of publication: A Series of Two Oxidation Reactions of ortho-Alkenylbenzamide with Hypervalent Iodine(III): A Concise Entry into (3R,4R)-4-Hydroxymellein and (3R,4R)-4-Hydroxy-6-methoxymellein.
• Authors of publication: Takesue, Takuya; Fujita, Morifumi; Sugimura, Takashi; Akutsu, Hiroki
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4634
• a: 8.2344 ± 0.0015 Å
• b: 9.9972 ± 0.0017 Å
• c: 12.32 ± 0.003 Å
• α: 89.301 ± 0.01°
• β: 88.435 ± 0.009°
• γ: 76.903 ± 0.007°
• Cell volume: 987.4 ± 0.3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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 significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No