Information card for entry 2201485

Structure parameters

• Formula: C12 H11 Cl N2 O2
• Calculated formula: C12 H11 Cl N2 O2
• SMILES: COc1ccc(cc1)COc1ccnc(n1)Cl
• Title of publication: 2-Chloro-4-(4-methoxybenzyloxy)pyrimidine
• Authors of publication: Ohba, Shigeru; Matsuura, Keisuke; Suzuki, Tamotsu; Chida, Noritaka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1200 - o1201
• a: 12.311 ± 0.002 Å
• b: 6.788 ± 0.002 Å
• c: 14.222 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188.5 ± 0.4 ų
• Cell temperature: 299 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.785
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No