Information card for entry 1503910

Structure parameters

• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: O[C@@H](c1ccccc1)[C@H]1NC(=O)CCC1.O[C@H](c1ccccc1)[C@@H]1NC(=O)CCC1
• 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: 6.1125 ± 0.0001 Å
• b: 15.5663 ± 0.0003 Å
• c: 11.1621 ± 0.0002 Å
• α: 90°
• β: 99.2961 ± 0.0008°
• γ: 90°
• Cell volume: 1048.11 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9619
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No