Information card for entry 1502933

Structure parameters

• Formula: C15 H17 N O3
• Calculated formula: C15 H17 N O3
• SMILES: c1ccccc1C1C(=O)OC(C2CCCCC2)N=1=O
• Title of publication: Chemoselective protection of alpha-ketoacids by direct annulations with oximes.
• Authors of publication: Flores, Melissa A.; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1924 - 1927
• a: 5.3913 ± 0.0008 Å
• b: 10.1972 ± 0.0014 Å
• c: 12.9979 ± 0.0019 Å
• α: 111.41 ± 0.002°
• β: 98.712 ± 0.002°
• γ: 88.915 ± 0.002°
• Cell volume: 657.07 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0699
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No