Information card for entry 7118679

Structure parameters

• Chemical name: 2,2-dichloro-2-nitro-1-(2-nitrophenyl)ethyl benzoate
• Formula: C15 H10 Cl2 N2 O6
• Calculated formula: C15 H10 Cl2 N2 O6
• SMILES: C(C(N(=O)=O)(Cl)Cl)(c1ccccc1N(=O)=O)OC(=O)c1ccccc1
• Title of publication: Catalytic insertion of aldehydes into dihalonitroacetophenones via sequential bond scission-aldol reaction-acyl transfer.
• Authors of publication: Ding, Ransheng; Wolf, Christian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 17
• Pages of publication: 3576 - 3579
• a: 6.9802 ± 0.0007 Å
• b: 7.0738 ± 0.0007 Å
• c: 17.9149 ± 0.0018 Å
• α: 88.122 ± 0.001°
• β: 80.589 ± 0.001°
• γ: 67.293 ± 0.001°
• Cell volume: 804.58 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No