Information card for entry 4031292

Structure parameters

• Common name: 4-Chloro-N-methyl-N-phenyl-5-nitro-2-pyrimidinamine
• Formula: C11 H9 Cl N4 O2
• Calculated formula: C11 H9 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: 9.7969 ± 0.0003 Å
• b: 8.3719 ± 0.0003 Å
• c: 14.3309 ± 0.0005 Å
• α: 90°
• β: 108.517 ± 0.002°
• γ: 90°
• Cell volume: 1114.55 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No