Information card for entry 2227951

Structure parameters

• Chemical name: 2,4-Dichloro-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-1,3,5-triazine
• Formula: C13 H11 Cl2 N3 O2
• Calculated formula: C13 H11 Cl2 N3 O2
• SMILES: C=CCc1ccc(c(c1)OC)Oc1nc(Cl)nc(n1)Cl
• Title of publication: 2,4-Dichloro-6-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]-1,3,5-triazine
• Authors of publication: Ma, Ya-Tuan; Li, Hong-Quan; Shi, Xin-Wei; Zhang, An-Ling; Gao, Jin-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2946
• a: 11.4771 ± 0.0012 Å
• b: 8.605 ± 0.0009 Å
• c: 14.7189 ± 0.0013 Å
• α: 90°
• β: 103.077 ± 0.001°
• γ: 90°
• Cell volume: 1415.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0741
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes