Information card for entry 7158239

Structure parameters

• Formula: C19 H17 F N2 O5
• Calculated formula: C19 H17 F N2 O5
• SMILES: Fc1ccc2O[C@H]([C@](N(=O)=O)(C(=O)c2c1)C)CC(=O)NCc1ccccc1
• Title of publication: Enantioselective synthesis of chiral 3-alkyl-3-nitro-4-chromanones via chiral thiourea-catalysed intramolecular Michael-type cyclization.
• Authors of publication: Chen, Huiqing; Tang, Jie; Liu, Ting; Yu, Li-Fang; Xing, Dong; Yang, Fan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 34
• Pages of publication: 7403 - 7408
• a: 9.5302 ± 0.0003 Å
• b: 9.5302 ± 0.0003 Å
• c: 19.3236 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1755.06 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No