Information card for entry 2235723

Structure parameters

• Chemical name: 3-(4,6-Dichloro-1,3,5-triazin-2-yl)-2,2-dimethyl-1,3-oxazolidine
• Formula: C8 H10 Cl2 N4 O
• Calculated formula: C8 H10 Cl2 N4 O
• SMILES: Clc1nc(N2CCOC2(C)C)nc(Cl)n1
• Title of publication: 3-(4,6-Dichloro-1,3,5-triazin-2-yl)-2,2-dimethyl-1,3-oxazolidine
• Authors of publication: Zou, Ye-cheng; Hu, Zhi-yong; Cao, Duan-lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2142
• a: 8.1943 ± 0.001 Å
• b: 11.0948 ± 0.0017 Å
• c: 11.8333 ± 0.0018 Å
• α: 90°
• β: 94.383 ± 0.014°
• γ: 90°
• Cell volume: 1072.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes