Information card for entry 7107712

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O=C1O[C@]([C@@H](c2ccccc2)CN(=O)=O)(C=C1)C
• Title of publication: Catalytic enantioselective construction of quaternary stereocenters by direct vinylogous Michael addition of deconjugated butenolides to nitroolefins
• Authors of publication: Madhu Sudan Manna; Vikas Kumar; Santanu Mukherjee
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5193
• a: 14.8379 ± 0.0012 Å
• b: 6.4738 ± 0.0006 Å
• c: 13.373 ± 0.0011 Å
• α: 90°
• β: 98.932 ± 0.006°
• γ: 90°
• Cell volume: 1269 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No