Information card for entry 7151708

Structure parameters

• Formula: C12 H13 N O4
• Calculated formula: C12 H13 N O4
• SMILES: O1c2c(cccc2)[C@H]([C@H](C1=O)CC)CN(=O)=O
• Title of publication: Enantioselective organocatalytic domino Michael-acetalization-Henry reactions of 2-hydroxynitrostyrene and aldehyde for the synthesis of tetrahydro-6H-benzo[c]chromenones.
• Authors of publication: Hong, Bor-Cherng; Kotame, Prakash; Liao, Ju-Hsiou
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 382 - 386
• a: 5.654 ± 0.0009 Å
• b: 7.4586 ± 0.0012 Å
• c: 13.1 ± 0.002 Å
• α: 90°
• β: 99.649 ± 0.003°
• γ: 90°
• Cell volume: 544.62 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No