Information card for entry 4031299

Structure parameters

• Common name: 2-[[[4-[4-[(2-Diethylamino-5-nitropyrimidin-4-yl)amino] phenoxy]phenyl]sulfonyl]methyl]thiirane
• Formula: C23 H25 N5 O5 S2
• Calculated formula: C23 H25 N5 O5 S2
• SMILES: S1C(CS(=O)(=O)c2ccc(Oc3ccc(Nc4nc(ncc4N(=O)=O)N(CC)CC)cc3)cc2)C1
• 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: 6.2113 ± 0.0011 Å
• b: 12.992 ± 0.002 Å
• c: 16.159 ± 0.003 Å
• α: 68.49 ± 0.003°
• β: 87.806 ± 0.003°
• γ: 83.013 ± 0.004°
• Cell volume: 1204.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No