Information card for entry 2237982

Structure parameters

• Chemical name: Methyl 3,5-bis[(3-chloropyrazin-2-yl)oxy]benzoate
• Formula: C16 H10 Cl2 N4 O4
• Calculated formula: C16 H10 Cl2 N4 O4
• SMILES: COC(=O)c1cc(cc(c1)Oc1nccnc1Cl)Oc1nccnc1Cl
• Title of publication: Methyl 3,5-bis[(3-chloropyrazin-2-yl)oxy]benzoate
• Authors of publication: Srinivasan, Thothadri; Kalpana, Venkatesan; Rajakumar, Perumal; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o777
• a: 8.5437 ± 0.0015 Å
• b: 9.2984 ± 0.0018 Å
• c: 11.545 ± 0.002 Å
• α: 88.592 ± 0.01°
• β: 74.974 ± 0.009°
• γ: 73.231 ± 0.009°
• Cell volume: 846.9 ± 0.3 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: 0.0438
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes