Information card for entry 4034470

Structure parameters

• Formula: C34 H31 Cl3 F N3 O5 S2
• Calculated formula: C34 H31 Cl3 F N3 O5 S2
• SMILES: ClC(Cl)Cl.S(=O)(=O)(N(c1[nH]c(c(c1c1ccc(F)cc1)C(=O)N(S(=O)(=O)c1ccc(cc1)C)C)c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Iterative Assembly of Nitrile Oxides and Ynamides: Synthesis of Isoxazoles and Pyrroles.
• Authors of publication: Chen, Changwei; Cui, Sunliang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12157 - 12164
• a: 9.6255 ± 0.0004 Å
• b: 11.1263 ± 0.0005 Å
• c: 17.2047 ± 0.0008 Å
• α: 106.863 ± 0.002°
• β: 98.061 ± 0.002°
• γ: 93.61 ± 0.002°
• Cell volume: 1735.43 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No