Information card for entry 4037430

Structure parameters

• Formula: C8 H6 Cl3 N O2
• Calculated formula: C8 H6 Cl3 N O2
• SMILES: C(C(=O)Nc1c(cccc1)O)(Cl)(Cl)Cl
• Title of publication: Exploring the Reactivity of 2-Trichloromethylbenzoxazoles for Access to Substituted Benzoxazoles.
• Authors of publication: Lester, Roy P.; Bham, Travis; Bousfield, Thomas W.; Lewis, William; Camp, Jason E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12472 - 12477
• a: 7.38358 ± 0.0001 Å
• b: 12.1552 ± 0.0002 Å
• c: 11.29082 ± 0.00016 Å
• α: 90°
• β: 97.5772 ± 0.0013°
• γ: 90°
• Cell volume: 1004.49 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No