Information card for entry 1503912

Structure parameters

• Formula: C12 H16 N O2.5
• Calculated formula: C12 H16 N O2.5
• SMILES: O=C1N[C@@H]([C@@H](O)c2ccccc2)CCC1.O=C1N[C@H]([C@H](O)c2ccccc2)CCC1.O
• 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: 6.0282 ± 0.0001 Å
• b: 12.9201 ± 0.0002 Å
• c: 14.5745 ± 0.0002 Å
• α: 90.8275 ± 0.0006°
• β: 93.8444 ± 0.0006°
• γ: 100.014 ± 0.0008°
• Cell volume: 1114.93 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9693
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No