Information card for entry 1517454

Structure parameters

• Formula: C18 H17 N O5 S
• Calculated formula: C18 H17 N O5 S
• SMILES: S(=O)(=O)(/N=C/1OC(c2ccccc12)COC(=O)C)c1ccc(cc1)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: 8.6491 ± 0.0006 Å
• b: 9.9027 ± 0.0008 Å
• c: 11.698 ± 0.0005 Å
• α: 69.219 ± 0.015°
• β: 71.332 ± 0.015°
• γ: 73.696 ± 0.017°
• Cell volume: 871.51 ± 0.15 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No