Information card for entry 1503914

Structure parameters

• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: O[C@@H](c1ccccc1)[C@]1(NC(=O)CC1)C.O[C@H](c1ccccc1)[C@@]1(NC(=O)CC1)C
• 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: 22.3219 ± 0.0004 Å
• b: 22.3219 ± 0.0004 Å
• c: 12.1112 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5226.13 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9521
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No