Information card for entry 7151709

Structure parameters

• Formula: C12 H12 Br N O4
• Calculated formula: C12 H12 Br N O4
• SMILES: Brc1cc2c(OC(=O)[C@@H]([C@@H]2CN(=O)=O)CC)cc1
• 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: 6.8992 ± 0.0008 Å
• b: 6.9979 ± 0.0008 Å
• c: 24.978 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1205.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No