Information card for entry 2232468

Structure parameters

• Chemical name: 3-[Chloro(phenyl)methyl]-6-methyl-1,2-benzoxazole
• Formula: C15 H12 Cl N O
• Calculated formula: C15 H12 Cl N O
• SMILES: c1cc(ccc1)C(c1c2ccc(cc2on1)C)Cl
• Title of publication: 3-[Chloro(phenyl)methyl]-6-methyl-1,2-benzoxazole
• Authors of publication: Kayalvizhi, M.; Vasuki, G.; Ramamurthi, K.; Veerareddy, A.; Laxminarasimha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2999
• a: 13.2075 ± 0.0008 Å
• b: 6.5888 ± 0.0004 Å
• c: 15.1224 ± 0.0008 Å
• α: 90°
• β: 103.738 ± 0.003°
• γ: 90°
• Cell volume: 1278.33 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes