Information card for entry 4031111

Structure parameters

• Formula: C17 H19 N O7 S
• Calculated formula: C17 H19 N O7 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C(c1c(cc(c(c1)OC)OC)OC)N(=O)=O
• 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: 9.493 ± 0.0005 Å
• b: 8.0554 ± 0.0004 Å
• c: 23.9965 ± 0.0012 Å
• α: 90°
• β: 94.04 ± 0.003°
• γ: 90°
• Cell volume: 1830.45 ± 0.16 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: 0.0481
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No