Information card for entry 1517455

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• 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: 12.135 ± 0.004 Å
• b: 55.75 ± 0.016 Å
• c: 11.738 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7941 ± 4 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No