Information card for entry 2206215

Structure parameters

• Chemical name: 4-(4-tert-Butylphenoxy)-2-chloropyrimidine
• Formula: C14 H15 Cl N2 O
• Calculated formula: C14 H15 Cl N2 O
• SMILES: CC(c1ccc(cc1)Oc1ccnc(n1)Cl)(C)C
• Title of publication: 4-(4-<i>tert</i>-Butylphenoxy)-2-chloropyrimidine
• Authors of publication: Wei-Min Liu; You-Quan Zhu; Yi-Feng Wang; Gong-Chun Li; Hua-Zheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2040 - o2041
• a: 20.692 ± 0.011 Å
• b: 12.456 ± 0.006 Å
• c: 11.792 ± 0.006 Å
• α: 90°
• β: 114.51 ± 0.008°
• γ: 90°
• Cell volume: 2765 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes