Information card for entry 4027001

Structure parameters

• Formula: C11 H17 N O3
• Calculated formula: C11 H17 N O3
• SMILES: O1[C@H](C(C)(COC1(C)C)C)c1occn1
• Title of publication: Protecting Group Free, Stereocontrolled Synthesis of β-Halo-enamides
• Authors of publication: Adele E. Pasqua; James J. Crawford; De-Liang Long; Rodolfo Marquez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2149 - 2158
• a: 5.8915 ± 0.0004 Å
• b: 6.4911 ± 0.0004 Å
• c: 8.4228 ± 0.0005 Å
• α: 107.971 ± 0.006°
• β: 101.168 ± 0.006°
• γ: 105.691 ± 0.006°
• Cell volume: 281.14 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No