Information card for entry 4031297

Structure parameters

• Common name: Ethyl 2-(4-morpholinyl)-6-propyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
• Formula: C16 H22 N4 O3
• Calculated formula: C16 H22 N4 O3
• SMILES: O(C(=O)c1c([nH]c2c1nc(nc2)N1CCOCC1)CCC)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: 12.0826 ± 0.0007 Å
• b: 14.2388 ± 0.0008 Å
• c: 18.9958 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3268.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No