Information card for entry 7154500

Structure parameters

• Formula: C16 H19 N O3
• Calculated formula: C16 H19 N O3
• SMILES: [C@@H]1([C@@H](CC(=O)[C@@H]2[C@@H]1CCCC2)c1ccccc1)N(=O)=O.[C@H]1([C@H](CC(=O)[C@H]2[C@H]1CCCC2)c1ccccc1)N(=O)=O
• Title of publication: Organocatalytic asymmetric Michael addition of 1-acetylcyclohexene and 1-acetylcyclopentene to nitroolefins.
• Authors of publication: Nath, Utpal; Banerjee, Ankush; Ghosh, Bidhan; Pan, Subhas Chandra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 25
• Pages of publication: 7076 - 7083
• a: 13.9327 ± 0.0012 Å
• b: 5.8545 ± 0.0005 Å
• c: 18.9127 ± 0.0015 Å
• α: 90°
• β: 109.456 ± 0.005°
• γ: 90°
• Cell volume: 1454.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1735
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No