Information card for entry 2236794

Structure parameters

• Chemical name: 3-Chloromethyl-6,7-dimethyl-1,2-benzoxazole
• Formula: C10 H10 Cl N O
• Calculated formula: C10 H10 Cl N O
• SMILES: ClCc1c2ccc(c(c2on1)C)C
• Title of publication: 3-Chloromethyl-6,7-dimethyl-1,2-benzoxazole
• Authors of publication: Kayalvizhi, M.; Vasuki, G.; Veerareddy, A.; Laxminarasimha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3008
• a: 20.4938 ± 0.0015 Å
• b: 4.1237 ± 0.0003 Å
• c: 24.6361 ± 0.0018 Å
• α: 90°
• β: 114.151 ± 0.003°
• γ: 90°
• Cell volume: 1899.8 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1201
• 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