Information card for entry 4031298

Structure parameters

• Common name: 2-[[[4-[4-[(2-Diethylamino-5-nitropyrimidin-4-yl)oxy]phenoxy]phenyl] sulfonyl]methyl]thiirane
• Formula: C23 H24 N4 O6 S2
• Calculated formula: C23 H24 N4 O6 S2
• SMILES: S(=O)(=O)(c1ccc(Oc2ccc(Oc3nc(ncc3N(=O)=O)N(CC)CC)cc2)cc1)CC1SC1
• Title of publication: Regioselective Control of the SNAr Amination of 5-Substituted-2,4-Dichloropyrimidines Using Tertiary Amine Nucleophiles.
• Authors of publication: Lee, Mijoon; Rucil, Tomas; Hesek, Dusan; Oliver, Allen G.; Fisher, Jed F.; Mobashery, Shahriar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7757 - 7763
• a: 8.9883 ± 0.0007 Å
• b: 9.2469 ± 0.0007 Å
• c: 16.0819 ± 0.0016 Å
• α: 99.512 ± 0.002°
• β: 94.431 ± 0.002°
• γ: 110.498 ± 0.001°
• Cell volume: 1221.51 ± 0.18 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No