Information card for entry 2236929

Structure parameters

• Chemical name: 4-Chloro-6-methoxypyrimidin-2-amine‒succinic acid (2/1)
• Formula: C14 H18 Cl2 N6 O6
• Calculated formula: C14 H18 Cl2 N6 O6
• SMILES: OC(=O)CCC(=O)O.COc1cc(Cl)nc(n1)N.COc1cc(Cl)nc(n1)N
• Title of publication: 4-Chloro-6-methoxypyrimidin-2-amine‒succinic acid (2/1)
• 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: o3343
• a: 5.0094 ± 0.0002 Å
• b: 8.5459 ± 0.0004 Å
• c: 10.8736 ± 0.0005 Å
• α: 82.337 ± 0.001°
• β: 88.952 ± 0.001°
• γ: 86.904 ± 0.001°
• Cell volume: 460.64 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0251
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes