Information card for entry 7151204

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: N(=O)(=O)[C@H]([C@H](CC(=O)C)c1ccccc1)C
• Title of publication: An efficient, asymmetric organocatalyst-mediated conjugate addition of nitroalkanes to unsaturated cyclic and acyclic ketones.
• Authors of publication: Mitchell, Claire E. T.; Brenner, Stacey E.; García-Fortanet, Jorge; Ley, Steven V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 2039 - 2049
• a: 5.644 ± 0.0001 Å
• b: 8.477 ± 0.0002 Å
• c: 25.121 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.89 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0341
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No