Information card for entry 4031289

Structure parameters

• Common name: 4-Chloro-N-(4-chlorobutyl)-N-methyl-5-nitro-2-pyrimidinamine
• Formula: C9 H12 Cl2 N4 O2
• Calculated formula: C9 H12 Cl2 N4 O2
• SMILES: Clc1nc(ncc1N(=O)=O)N(CCCCCl)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: 4.5744 ± 0.0001 Å
• b: 9.2398 ± 0.0003 Å
• c: 28.2011 ± 0.0008 Å
• α: 90°
• β: 92.171 ± 0.002°
• γ: 90°
• Cell volume: 1191.11 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No