Information card for entry 1503911

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: O=C1N[C@H]([C@H](O)c2ccccc2)CC1.O=C1N[C@@H]([C@@H](O)c2ccccc2)CC1
• 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: 18.0508 ± 0.0004 Å
• b: 6.2709 ± 0.0001 Å
• c: 9.1222 ± 0.0002 Å
• α: 90°
• β: 100.999 ± 0.0009°
• γ: 90°
• Cell volume: 1013.62 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9412
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No