Information card for entry 7151710

Structure parameters

• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: O1c2ccccc2[C@@H]2[C@H](C1=O)CC[C@@H](O)[C@H]2N(=O)=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: 5.331 ± 0.002 Å
• b: 7.848 ± 0.003 Å
• c: 14.735 ± 0.006 Å
• α: 90°
• β: 95.877 ± 0.006°
• γ: 90°
• Cell volume: 613.2 ± 0.4 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: 0.0327
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0879
• 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