Information card for entry 4031287

Structure parameters

• Common name: 4-(4-Chloro-5-nitro-2-pyrimidinyl)morpholine
• Formula: C8 H9 Cl N4 O3
• Calculated formula: C8 H9 Cl N4 O3
• SMILES: Clc1nc(ncc1N(=O)=O)N1CCOCC1
• 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: 6.7981 ± 0.0005 Å
• b: 12.5573 ± 0.0008 Å
• c: 12.871 ± 0.0009 Å
• α: 115.807 ± 0.0015°
• β: 91.4548 ± 0.0019°
• γ: 91.888 ± 0.002°
• Cell volume: 987.66 ± 0.12 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: 0.0292
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No