Information card for entry 1517456

Structure parameters

• Formula: C15 H19 N O4
• Calculated formula: C15 H19 N O4
• SMILES: O1/C(=N\OC)c2ccccc2[C@H](OC(=O)C)[C@@H]1CCC.O1/C(=N\OC)c2ccccc2[C@@H](OC(=O)C)[C@H]1CCC
• 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: 9.2395 ± 0.0016 Å
• b: 8.4743 ± 0.0013 Å
• c: 19.634 ± 0.003 Å
• α: 90°
• β: 99.069 ± 0.004°
• γ: 90°
• Cell volume: 1518.1 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No