Information card for entry 4031293

Structure parameters

• Common name: 4-Chloro-N-ethyl-N-methyl-5-nitro-2-pyrimidinamine
• Formula: C7 H9 Cl N4 O2
• Calculated formula: C7 H9 Cl N4 O2
• SMILES: Clc1nc(ncc1N(=O)=O)N(CC)C
• 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: 6.0855 ± 0.0003 Å
• b: 7.9433 ± 0.0004 Å
• c: 10.3049 ± 0.0005 Å
• α: 99.743 ± 0.003°
• β: 106.984 ± 0.003°
• γ: 100.825 ± 0.003°
• Cell volume: 454.42 ± 0.04 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: 0.0402
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No