Information card for entry 1503909

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: O=C1N[C@@H](CC1)[C@@H](O)c1ccccc1.O=C1N[C@H](CC1)[C@H](O)c1ccccc1
• Title of publication: Tethered aminohydroxylation (TA) reaction of amides.
• Authors of publication: Donohoe, Timothy J.; Callens, Cedric K. A.; Thompson, Amber L.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2305 - 2307
• a: 5.6093 ± 0.0001 Å
• b: 23.6664 ± 0.0004 Å
• c: 7.6037 ± 0.0001 Å
• α: 90°
• β: 109.911 ± 0.0008°
• γ: 90°
• Cell volume: 949.07 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections: 0.0989
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No