Information card for entry 4031291

Structure parameters

• Common name: 4-Chloro-N,N-dimethyl-5-nitro-2-pyrimidinamine
• Formula: C6 H7 Cl N4 O2
• Calculated formula: C6 H7 Cl N4 O2
• SMILES: Clc1nc(ncc1N(=O)=O)N(C)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: 19.71 ± 0.011 Å
• b: 3.775 ± 0.002 Å
• c: 23.807 ± 0.014 Å
• α: 90°
• β: 113.106 ± 0.009°
• γ: 90°
• Cell volume: 1629.3 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No