Information card for entry 4031295

Structure parameters

• Common name: 4-Chloro-2-(diethylamino)pyrimidine-5-carbonitrile
• Formula: C9 H11 Cl N4
• Calculated formula: C9 H11 Cl N4
• SMILES: Clc1nc(ncc1C#N)N(CC)CC
• 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: 6.9943 ± 0.0005 Å
• b: 7.3867 ± 0.0005 Å
• c: 10.468 ± 0.0007 Å
• α: 97.082 ± 0.002°
• β: 106.868 ± 0.002°
• γ: 92.782 ± 0.002°
• Cell volume: 511.58 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No