Information card for entry 4031101

Structure parameters

• Chemical name: dimethyl (S)-2-(1-(4-nitrophenyl)-1,4-dioxopentan-3-yl)malonate
• Formula: C16 H17 N O8
• Calculated formula: C16 H17 N O8
• SMILES: O=N(=O)c1ccc(cc1)C(=O)C[C@H](C(=O)C)C(C(=O)OC)C(=O)OC
• Title of publication: CaCl2, Bisoxazoline, and Malonate: A Protocol for an Asymmetric Michael Reaction.
• Authors of publication: Lippur, Kristin; Kaabel, Sandra; Järving, Ivar; Rissanen, Kari; Kanger, Tõnis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6336 - 6341
• a: 7.48247 ± 0.0001 Å
• b: 12.22704 ± 0.00013 Å
• c: 17.86813 ± 0.00019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1634.73 ± 0.03 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 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: 0.0249
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No