Information card for entry 1517457

Structure parameters

• Formula: C13 H15 N O4
• Calculated formula: C13 H15 N O4
• SMILES: O1C(=N\OC)/c2ccccc2[C@H](OC(=O)C)[C@@H]1C.O1C(=N\OC)/c2ccccc2[C@@H](OC(=O)C)[C@H]1C
• 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: 6.954 ± 0.003 Å
• b: 8.706 ± 0.003 Å
• c: 10.605 ± 0.004 Å
• α: 86.06 ± 0.013°
• β: 86.801 ± 0.014°
• γ: 83.376 ± 0.012°
• Cell volume: 635.5 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No