Information card for entry 4036950

Structure parameters

• Chemical name: 6-chloro-3-(2-chlorophenyl)-4-(nitromethyl)chroman-2-ol
• Formula: C16 H13 Cl2 N O4
• Calculated formula: C16 H13 Cl2 N O4
• SMILES: O1[C@H]([C@H]([C@@H](c2cc(ccc12)Cl)CN(=O)=O)c1c(cccc1)Cl)O
• Title of publication: Anti-Selective Organocatalytic Michael Addition between Phenylacetaldehyde and Nitrostyrene.
• Authors of publication: Donadío, Lucía Gandolfi; Galetti, Mariana A.; Giorgi, Gianluca; Rasparini, Marcello; Comin, Maria J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7952 - 7957
• a: 5.882 ± 0.0003 Å
• b: 14.7971 ± 0.0009 Å
• c: 17.7539 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1545.24 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1247
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No