Information card for entry 4036320

Structure parameters

• Formula: C19 H17 Cl3 N2 O4
• Calculated formula: C19 H17 Cl3 N2 O4
• SMILES: ClC(Cl)(Cl)C(OC(=O)C(=O)N(c1ccccc1)C)C(=O)N(c1ccccc1)C
• Title of publication: Synthesis of α-Functionalized Trichloromethylcarbinols.
• Authors of publication: Ram, Ram N.; Soni, Vineet Kumar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 17
• Pages of publication: 8922 - 8928
• a: 9.054 ± 0.002 Å
• b: 17.784 ± 0.005 Å
• c: 12.497 ± 0.003 Å
• α: 90°
• β: 92.949 ± 0.004°
• γ: 90°
• Cell volume: 2009.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No