Information card for entry 4111879

Structure parameters

• Formula: C13 H18 N2 O3
• Calculated formula: C13 H18 N2 O3
• SMILES: O=C1N([C@@H](CN1C)[C@H](O)c1ccc(OC)cc1)C.O=C1N([C@H](CN1C)[C@@H](O)c1ccc(OC)cc1)C
• Title of publication: Radical Hydroxyalkylation of C-H Bond Adjacent to Nitrogen of Tertiary Amides, Ureas, and Amines
• Authors of publication: Takehiko Yoshimitsu; Yoshimasa Arano; Hiroto Nagaoka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 11610 - 11611
• a: 13.389 ± 0.002 Å
• b: 20.618 ± 0.004 Å
• c: 9.686 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2673.9 ± 0.9 ų
• Cell temperature: 297.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No