Information card for entry 1504553

Structure parameters

• Common name: 07221
• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: O=C1OC[C@H](N1[C@]12C[C@H]1CCCC2=O)c1ccccc1
• Title of publication: Reactive intermediates from DMDO oxidation of ynamides. Trapping of a de novo chiral push-pull carbene via cyclopropanation.
• Authors of publication: Al-Rashid, Ziyad F; Hsung, Richard P.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 661 - 663
• a: 10.2183 ± 0.0009 Å
• b: 10.4772 ± 0.0009 Å
• c: 12.5802 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1346.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No