Information card for entry 7118680

Structure parameters

• Chemical name: 2,2-dichloro-2-nitro-1-(4-nitrophenyl)ethyl benzoate
• Formula: C15 H10 Cl2 N2 O6
• Calculated formula: C15 H10 Cl2 N2 O6
• SMILES: ClC(Cl)(N(=O)=O)C(OC(=O)c1ccccc1)c1ccc(N(=O)=O)cc1
• 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: 7.0035 ± 0.0005 Å
• b: 37.401 ± 0.003 Å
• c: 6.0429 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No