Information card for entry 4031110

Structure parameters

• Formula: C14 H13 N O3 S
• Calculated formula: C14 H13 N O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)/C(=N/O)c1ccccc1
• Title of publication: Iron(III)-Mediated Radical Nitration of Bisarylsulfonyl Hydrazones: Synthesis of Bisarylnitromethyl Sulfones.
• Authors of publication: Sar, Dinabandhu; Bag, Raghunath; Bhattacharjee, Debajyoti; Deka, Ramesh Chandra; Punniyamurthy, Tharmalingam
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6776 - 6783
• a: 15.2114 ± 0.0014 Å
• b: 7.1506 ± 0.0007 Å
• c: 12.2547 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No