Information card for entry 4031290

Structure parameters

• Common name: 4-Chloro-N-cyclohexyl-N-methyl-5-nitro-2-pyrimidinamine
• Formula: C11 H15 Cl N4 O2
• Calculated formula: C11 H15 Cl N4 O2
• SMILES: Clc1nc(ncc1N(=O)=O)N(C)C1CCCCC1
• 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: 5.1161 ± 0.0001 Å
• b: 9.4299 ± 0.0003 Å
• c: 13.2397 ± 0.0004 Å
• α: 73.055 ± 0.001°
• β: 81.356 ± 0.001°
• γ: 89.632 ± 0.001°
• Cell volume: 603.6 ± 0.03 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: 0.0352
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No