Information card for entry 2236930

Structure parameters

• Chemical name: 4-Chloro-6-methoxypyrimidin-2-amine
• Formula: C5 H6 Cl N3 O
• Calculated formula: C5 H6 Cl N3 O
• SMILES: Clc1nc(nc(OC)c1)N
• Title of publication: 4-Chloro-6-methoxypyrimidin-2-amine
• Authors of publication: Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3318
• a: 3.7683 ± 0.0002 Å
• b: 16.4455 ± 0.0002 Å
• c: 10.7867 ± 0.0002 Å
• α: 90°
• β: 94.55 ± 0.001°
• γ: 90°
• Cell volume: 666.36 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0286
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes