Information card for entry 7112311

Structure parameters

• Formula: C16 H17 N O4
• Calculated formula: C16 H17 N O4
• SMILES: [C@H]1([C@H]([C@H]2C(=O)CC[C@]1(O)C2)/C=C/c1ccccc1)N(=O)=O
• Title of publication: Organocatalytic asymmetric domino Michael-Henry reaction for the synthesis of substituted bicyclo[3.2.1]octan-2-ones.
• Authors of publication: Tsakos, Michail; Elsegood, Mark R. J.; Kokotos, Christoforos G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2219 - 2221
• a: 10.3329 ± 0.001 Å
• b: 19.6202 ± 0.0019 Å
• c: 7.1804 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1455.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108928
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No