Information card for entry 1506081

Structure parameters

• Formula: C9 H15 N O4
• Calculated formula: C9 H15 N O4
• SMILES: CC(=O)/C=C(\C(=O)OCC)N(OC)C
• Title of publication: Synthesis of N-methoxy-N-methyl-beta-enaminoketoesters: new synthetic precursors for the regioselective synthesis of heterocyclic compounds.
• Authors of publication: Persson, Tobias; Nielsen, John
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3219 - 3222
• a: 17.5451 ± 0.0012 Å
• b: 16.2722 ± 0.0011 Å
• c: 7.3076 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2086.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No