Information card for entry 2232005

Structure parameters

• Chemical name: 6-Chloro-<i>N</i>-methyl-5-nitro-<i>N</i>-phenylpyrimidin-4-amine
• Formula: C11 H9 Cl N4 O2
• Calculated formula: C11 H9 Cl N4 O2
• SMILES: Clc1c(c(ncn1)N(c1ccccc1)C)N(=O)=O
• Title of publication: 6-Chloro-<i>N</i>-methyl-5-nitro-<i>N</i>-phenylpyrimidin-4-amine
• Authors of publication: Shi, Fuqiang; Zhu, Li-Hong; Mu, Li; Zhang, Long; Li, Ya-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2689
• a: 6.898 ± 0.0014 Å
• b: 8.9282 ± 0.0018 Å
• c: 11.427 ± 0.002 Å
• α: 73.76 ± 0.03°
• β: 86.8 ± 0.03°
• γ: 84.21 ± 0.03°
• Cell volume: 671.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes