Information card for entry 4031288

Structure parameters

• Common name: 4-Chloro-5-nitro-2-(1-piperidinyl)-pyrimidine
• Formula: C9 H11 Cl N4 O2
• Calculated formula: C9 H11 Cl N4 O2
• SMILES: Clc1nc(ncc1N(=O)=O)N1CCCCC1
• 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: 9.0358 ± 0.0018 Å
• b: 18.005 ± 0.004 Å
• c: 6.8441 ± 0.0014 Å
• α: 90°
• β: 110.52 ± 0.03°
• γ: 90°
• Cell volume: 1042.8 ± 0.4 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No